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Chemical ID: 6024330
Chemical ID:
6024330
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(C)C)CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C
InChi [?]:
InChI=1/C23H31FN2O2S/c1-5-6-22(27)25(13-17(2)3)16-23(28)26(15-21-18(4)11-12-29-21)14-19-7-9-20(24)10-8-19/h7-12,17H,5-6,13-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,10,29,2,3,17,21,18,20,26,27,7,15,23,11,8,25,16,19,24,4,12,22,6,14,5,13,28/E:(2,3)(7,8)(9,10)/rA:29nCCCCONCCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;d24;s25;d26;s24s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5299 |
Area: | 640.522 |
Solvation: | -4.48319 |
Coulombic: | -38.2795 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.569 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.85 |
LogP (Chemaxon): | 4.44 |
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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