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Chemical ID: 6024376
Chemical ID:
6024376
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(C)C
InChi [?]:
InChI=1/C22H29FN2O2S/c1-5-6-21(26)25(16(2)3)15-22(27)24(14-20-17(4)11-12-28-20)13-18-7-9-19(23)10-8-18/h7-12,16H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,25,2,3,13,17,14,16,22,23,11,19,7,26,21,12,15,20,4,8,18,10,6,5,9,24/E:(2,3)(7,8)(9,10)/rA:28nCCCCONCCONCCCCCCCFCCCCCSCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29FN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.733 |
Area: | 608.141 |
Solvation: | -4.4705 |
Coulombic: | -37.6779 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 404.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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