Chemical ID: 3855574

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)N3CCCCC3)c4ccc(cc4)C(C)(C)C)C
Chemical ID:
3855574
Name [?]:
8,9-dimethyl-2-(1-piperidylcarbonylmethyl)-6-(4-tert-butylphenyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1c(sc2c1C(=NCC(=O)N2CC(=O)N3CCCCC3)c4ccc(cc4)C(C)(C)C)C
InChi [?]:
InChI=1/C26H33N3O2S/c1-17-18(2)32-25-23(17)24(19-9-11-20(12-10-19)26(3,4)5)27-15-21(30)29(25)16-22(31)28-13-7-6-8-14-28/h9-12H,6-8,13-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,29,30,31,19,18,20,23,27,24,26,17,21,9,13,2,3,22,25,10,14,6,7,5,28,8,16,12,11,15,4/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCSCCCNCCONCCONCCCCCCCCCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s7;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N3O2S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.031
Area:663.679
Solvation:-3.56094
Coulombic:-40.4068
Bond Count [?]
All:35
Single:27
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:451.625
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.63
LogP (Chemaxon):4.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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