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Chemical ID: 5921009
Chemical ID:
5921009
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)C(C)C
InChi [?]:
InChI=1/C23H31FN2O2S/c1-6-17(4)26(23(28)16(2)3)15-22(27)25(14-21-12-7-18(5)29-21)13-19-8-10-20(24)11-9-19/h7-12,16-17H,6,13-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,29,4,24,2,21,12,16,13,15,20,10,18,6,27,3,22,11,14,19,7,25,17,9,5,8,26,23/E:(2,3)(8,9)(10,11)/rA:29cCCCCNCCONCCCCCCCFCCCCCSCCOCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s22;s5;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4279 |
Area: | 622.225 |
Solvation: | -4.12773 |
Coulombic: | -38.6129 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.569 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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