ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7027037

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)CCCN5CCOCC5

Chemical ID:

7027037

Name [?]:

3-(3-morpholinopropyl)-N-phenyl-4-[4-(1-piperidylsulfonyl)phenyl]-thiazol-2-imine

SMILES [?]:

c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)CCCN5CCOCC5

InChi [?]:

InChI=1/C27H34N4O3S2/c32-36(33,30-15-5-2-6-16-30)25-12-10-23(11-13-25)26-22-35-27(28-24-8-3-1-4-9-24)31(26)17-7-14-29-18-20-34-21-19-29/h1,3-4,8-13,22H,2,5-7,14-21H2

InChi Info:

AuxInfo=1/0/N:1,25,2,6,24,26,29,3,5,14,18,15,17,30,23,27,28,32,36,33,35,11,13,4,16,10,8,7,31,22,9,20,21,34,12,19/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(32,33)/CRV:36.6/rA:36nCCCCCCNCNCCSCCCCCCSOONCCCCCCCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;s22;s23;s24;s25;s22s26;s9;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₃S₂
All Atoms:	70
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1817
Area:	717.975
Solvation:	-4.7677
Coulombic:	-35.0992

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	526.716
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.52
LogP (Chemaxon):	4.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value