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Chemical ID: 6025560
Chemical ID:
6025560
Name [?]:
N-butyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3,3-dimethyl-butanamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C25H35FN2O2S/c1-6-7-13-27(23(29)15-25(3,4)5)18-24(30)28(17-22-19(2)12-14-31-22)16-20-8-10-21(26)11-9-20/h8-12,14H,6-7,13,15-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,24,29,30,31,2,3,12,16,13,15,21,4,22,27,10,18,6,20,11,14,19,25,7,28,17,5,9,26,8,23/E:(3,4,5)(8,9)(10,11)/rA:31nCCCCNCCONCCCCCCCFCCCCCSCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35FN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9143 |
Area: | 684.073 |
Solvation: | -4.18754 |
Coulombic: | -39.0892 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.622 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.24 |
LogP (Chemaxon): | 5.2 |
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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