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Chemical ID: 5921005
Chemical ID:
5921005
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)CC
InChi [?]:
InChI=1/C22H29FN2O2S/c1-5-16(3)25(21(26)6-2)15-22(27)24(14-20-12-7-17(4)28-20)13-18-8-10-19(23)11-9-18/h7-12,16H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,4,24,2,27,21,12,16,13,15,20,10,18,6,3,22,11,14,19,25,7,17,9,5,26,8,23/E:(8,9)(10,11)/rA:28cCCCCNCCONCCCCCCCFCCCCCSCCOCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29FN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3133 |
Area: | 617.108 |
Solvation: | -4.11438 |
Coulombic: | -38.0576 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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