Chemical ID: 5395814

CCn1c(nnc1SCC(=O)Nc2nccs2)CC(=O)Nc3ccccc3C
Chemical ID:
5395814
Name [?]:
2-[[4-ethyl-5-(o-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2nccs2)CC(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C18H20N6O2S2/c1-3-24-14(10-15(25)20-13-7-5-4-6-12(13)2)22-23-18(24)28-11-16(26)21-17-19-8-9-27-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,25,24,26,23,15,16,18,9,27,22,4,19,10,13,7,14,21,12,5,6,3,20,11,17,8/rA:28nCCNCNNCSCCONCNCCSCCONCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N6O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.4976
Area:643.77
Solvation:-5.59667
Coulombic:-54.452
Bond Count [?]
All:30
Single:21
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:416.523
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.59
LogP (Chemaxon):2.11

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Descriptor Annotations

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