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Chemical ID: 6024749
Chemical ID:
6024749
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(C)CC
InChi [?]:
InChI=1/C23H31FN2O2S/c1-5-7-22(27)26(18(4)6-2)16-23(28)25(15-21-17(3)12-13-29-21)14-19-8-10-20(24)11-9-19/h8-13,18H,5-7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,25,27,2,28,3,13,17,14,16,22,23,11,19,7,21,26,12,15,20,4,8,18,10,6,5,9,24/E:(8,9)(10,11)/rA:29cCCCCONCCONCCCCCCCFCCCCCSCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s10;s19;d20;s21;d22;s20s23;s21;s6;s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2877 |
Area: | 625.669 |
Solvation: | -4.35401 |
Coulombic: | -38.1203 |
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: | 4.02 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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