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Chemical ID: 3879759

CCn1c(nnc1SCC(=O)Nc2nc(c(s2)C)C)c3ccc(cc3)NS(=O)(=O)C

Chemical ID:

3879759

Name [?]:

N-(4,5-dimethylthiazol-2-yl)-2-[[4-ethyl-5-[4-(methanesulfonamido)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2nc(c(s2)C)C)c3ccc(cc3)NS(=O)(=O)C

InChi [?]:

InChI=1/C18H22N6O3S3/c1-5-24-16(13-6-8-14(9-7-13)23-30(4,26)27)21-22-18(24)28-10-15(25)20-17-19-11(2)12(3)29-17/h6-9,23H,5,10H2,1-4H3,(H,19,20,25)

InChi Info:

AuxInfo=1/1/N:1,19,18,30,2,21,25,22,24,9,15,16,20,23,10,4,13,7,14,12,5,6,26,3,11,28,29,8,17,27/E:(6,7)(8,9)(26,27)/CRV:30.6/rA:30nCCNCNNCSCCONCNCCSCCCCCCCCNSOOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s16;s15;s4;s20;d21;s22;d23;d20s24;s23;s26;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₆O₃S₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7279
Area:	693.14
Solvation:	-5.60063
Coulombic:	-45.3352

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.604
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.17
LogP (Chemaxon):	1.57

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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