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Chemical ID: 6897983
Chemical ID:
6897983
Name [?]:
2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(c(c4)C)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-14-6-10-20(11-7-14)27-23(29)17(4)28-13-26-24-22(25(28)30)21(18(5)31-24)19-9-8-15(2)16(3)12-19/h6-13,17H,1-5H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,12,23,3,7,26,25,4,6,29,14,2,27,28,11,21,24,5,20,17,9,16,18,15,8,13,10,19,22/E:(6,7)(10,11)/rA:31cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1352 |
Area: | 654.175 |
Solvation: | -3.21918 |
Coulombic: | -44.2165 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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