ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5914079

Cc1c(sc(n1)NC(=O)CN(CC2CCCO2)C(=O)COc3ccc(cc3)Cl)C

Chemical ID:

5914079

Name [?]:

2-[[2-(4-chlorophenoxy)acetyl]-(tetrahydrofuran-2-ylmethyl)amino]-N-(4,5-dimethylthiazol-2-yl)-acetamide

SMILES [?]:

Cc1c(sc(n1)NC(=O)CN(CC2CCCO2)C(=O)COc3ccc(cc3)Cl)C

InChi [?]:

InChI=1/C20H24ClN3O4S/c1-13-14(2)29-20(22-13)23-18(25)11-24(10-17-4-3-9-27-17)19(26)12-28-16-7-5-15(21)6-8-16/h5-8,17H,3-4,9-12H2,1-2H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,29,15,14,24,26,23,27,16,12,10,20,2,3,25,22,13,8,18,5,28,6,7,11,9,19,17,21,4/E:(5,6)(7,8)/rA:29cCCCSCNNCOCNCCCCCOCOCOCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s13s16;s11;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄ClN₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.2685
Area:	661.587
Solvation:	-7.27118
Coulombic:	-56.4718

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.941
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.94
LogP (Chemaxon):	2.22

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