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Chemical ID: 7074078

c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCC4

Chemical ID:

7074078

Name [?]:

N-benzylideneamino-4-[3-(1-piperidylsulfonyl)phenyl]-thiazol-2-amine

SMILES [?]:

c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCC4

InChi [?]:

InChI=1/C21H22N4O2S2/c26-29(27,25-12-5-2-6-13-25)19-11-7-10-18(14-19)20-16-28-21(23-20)24-22-15-17-8-3-1-4-9-17/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,17,3,5,16,18,25,29,20,7,13,4,15,19,12,10,8,11,9,24,22,23,14,21/E:(3,4)(5,6)(8,9)(12,13)(26,27)/CRV:29.6/rA:29nCCCCCCCNNCNCCSCCCCCCSOONCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;d21;d21;s21;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₂S₂
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0092
Area:	658.901
Solvation:	-3.46333
Coulombic:	-25.4487

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.557
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.13
LogP (Chemaxon):	5.0

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