Chemical ID: 6193407

COc1ccc(cc1)NC(=O)CSc2nnc3n2CCCCC3
Chemical ID:
6193407
Name [?]:
N-(4-methoxyphenyl)-2-(7,9,10-triazabicyclo[5.3.0]deca-8,10-dien-8-ylsulfanyl)acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2nnc3n2CCCCC3
InChi [?]:
InChI=1/C16H20N4O2S/c1-22-13-8-6-12(7-9-13)17-15(21)11-23-16-19-18-14-5-3-2-4-10-20(14)16/h6-9H,2-5,10-11H2,1H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,5,7,4,8,19,12,6,3,17,10,14,9,16,15,18,11,2,13/E:(6,7)(8,9)/rA:23nCOCCCCCCNCOCSCNNCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N4O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.37464
Area:534.072
Solvation:-3.97716
Coulombic:-38.3814
Bond Count [?]
All:25
Single:19
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:332.422
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.42
LogP (Chemaxon):1.97

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Descriptor Annotations

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