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Chemical ID: 6025146
Chemical ID:
6025146
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-fluoro-N-isopropyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C25H27FN2O2S/c1-18(2)28(25(30)21-10-7-11-22(26)14-21)17-24(29)27(15-20-8-5-4-6-9-20)16-23-19(3)12-13-31-23/h4-14,18H,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:21,22,1,13,12,14,27,11,15,26,28,3,4,30,9,7,18,20,2,10,25,29,6,16,23,31,8,19,17,24,5/E:(1,2)(5,6)(8,9)/rA:31nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7924 |
Area: | 621.968 |
Solvation: | -3.75679 |
Coulombic: | -41.0896 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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