Chemical ID: 6149482

CC1=C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4cccs4)C(=O)Nc5cccnc5
Chemical ID:
6149482
Name [?]:
8-(2-chlorophenyl)-4-methyl-N-(3-pyridyl)-2-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4cccs4)C(=O)Nc5cccnc5
InChi [?]:
InChI=1/C22H17ClN6OS/c1-13-18(21(30)26-14-6-4-10-24-12-14)19(17-9-5-11-31-17)29-22(25-13)27-20(28-29)15-7-2-3-8-16(15)23/h2-12,19H,1H3,(H,26,30)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:1,12,13,28,20,27,11,14,19,29,21,31,2,26,10,15,18,3,4,8,23,6,16,30,17,25,7,9,5,24,22/rA:31cCCCCNCNCNCCCCCCClNCCCCSCONCCCCNC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;d18;s19;d20;s18s21;s3;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17ClN6OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.9947
Area:619.097
Solvation:-3.4827
Coulombic:-51.6094
Bond Count [?]
All:35
Single:23
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:448.929
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.55
LogP (Chemaxon):3.2

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Descriptor Annotations

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