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Chemical ID: 5920888
Chemical ID:
5920888
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-thiophene-2-carboxamide
SMILES [?]:
Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)c3cccs3
InChi [?]:
InChI=1/C24H27FN2O2S2/c1-17(2)13-27(24(29)22-5-4-12-30-22)16-23(28)26(15-21-11-6-18(3)31-21)14-19-7-9-20(25)10-8-19/h4-12,17H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,29,28,3,11,15,12,14,4,30,21,9,7,19,22,2,10,13,5,27,17,25,16,8,20,18,26,31,6/E:(1,2)(7,8)(9,10)/rA:31nCCCCCSCNCCCCCCCFCOCNCCCCCOCCCCS/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN2O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.478 |
Area: | 667.371 |
Solvation: | -4.20625 |
Coulombic: | -41.078 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.48 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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