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Chemical ID: 5921113
Chemical ID:
5921113
Name [?]:
N-butyl-N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-benzamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C27H31FN2O2S/c1-4-5-16-29(27(32)25-9-7-6-8-20(25)2)19-26(31)30(18-24-15-10-21(3)33-24)17-22-11-13-23(28)14-12-22/h6-15H,4-5,16-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,24,2,3,30,29,31,28,21,12,16,13,15,20,4,10,18,6,32,22,11,14,19,27,7,25,17,5,9,8,26,23/E:(11,12)(13,14)/rA:33nCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s22;s5;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5798 |
Area: | 707.488 |
Solvation: | -4.10742 |
Coulombic: | -41.6173 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.14 |
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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