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Chemical ID: 6024379
Chemical ID:
6024379
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(C(C)C)C(=O)c3ccccc3
InChi [?]:
InChI=1/C25H27FN2O2S/c1-18(2)28(25(30)21-7-5-4-6-8-21)17-24(29)27(16-23-19(3)13-14-31-23)15-20-9-11-22(26)12-10-20/h4-14,18H,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,29,28,30,27,31,11,15,12,14,3,4,9,7,19,21,2,10,26,13,6,17,24,16,8,20,18,25,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21;s20;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7045 |
Area: | 598.384 |
Solvation: | -4.25506 |
Coulombic: | -40.7377 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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