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Chemical ID: 6026147
Chemical ID:
6026147
Name [?]:
2-(butylcarbamoyl-sec-butyl-amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(C)CC
InChi [?]:
InChI=1/C23H32FN3O2S/c1-4-6-13-25-23(29)27(18(3)5-2)17-22(28)26(16-21-8-7-14-30-21)15-19-9-11-20(24)12-10-19/h7-12,14,18H,4-6,13,15-17H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,30,28,2,29,3,24,23,15,19,16,18,4,25,13,21,9,27,14,17,22,10,6,20,5,12,8,11,7,26/E:(9,10)(11,12)/rA:30cCCCCNCONCCONCCCCCCCFCCCCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;s22s25;s8;s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32FN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4345 |
Area: | 668.353 |
Solvation: | -4.2743 |
Coulombic: | -53.2775 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 433.584 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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