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Chemical ID: 6024596
Chemical ID:
6024596
Name [?]:
N-cyclopropyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-phenyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C31H29FN2O2S/c1-22-17-18-37-29(22)20-33(19-23-7-13-27(32)14-8-23)30(35)21-34(28-15-16-28)31(36)26-11-9-25(10-12-26)24-5-3-2-4-6-24/h2-14,17-18,28H,15-16,19-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,35,34,36,33,37,11,15,28,30,27,31,12,14,22,23,3,4,9,7,19,2,10,32,29,26,13,21,6,17,24,16,8,20,18,25,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21s22;s20;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H29FN2O2S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7117 |
Area: | 682.585 |
Solvation: | -4.35288 |
Coulombic: | -41.8719 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.639 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.15 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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