Chemical ID: 3855580

Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCCC4
Chemical ID:
3855580
Name [?]:
9-methyl-2-phenyl-6-(1-piperidylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-one
SMILES [?]:
Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H23N3O2S/c1-15-12-17-20(16-8-4-2-5-9-16)22-13-18(25)24(21(17)27-15)14-19(26)23-10-6-3-7-11-23/h2,4-5,8-9,12H,3,6-7,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,25,15,17,24,26,14,18,23,27,3,10,19,2,13,4,8,20,12,5,11,22,7,9,21,6/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCSNCOCNCCCCCCCCCONCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s4d11;s12;s13;d14;s15;d16;d13s17;s7;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8164
Area:576.393
Solvation:-3.59339
Coulombic:-39.8034
Bond Count [?]
All:30
Single:22
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:381.492
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.67
LogP (Chemaxon):1.97

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Descriptor Annotations

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