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Chemical ID: 6023350
Chemical ID:
6023350
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-isopropyl-benzamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C24H25FN2O2S/c1-18(2)27(24(29)20-7-4-3-5-8-20)17-23(28)26(16-22-9-6-14-30-22)15-19-10-12-21(25)13-11-19/h3-14,18H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,28,27,29,20,26,30,19,11,15,12,14,21,9,17,5,2,10,25,13,18,6,23,16,8,4,7,24,22/E:(1,2)(4,5)(7,8)(10,11)(12,13)/rA:30nCCCNCCONCCCCCCCFCCCCCSCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s4;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25FN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7241 |
Area: | 594.528 |
Solvation: | -4.13913 |
Coulombic: | -41.0817 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.22 |
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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