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Chemical ID: 6025110
Chemical ID:
6025110
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-butanamide
SMILES [?]:
CCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(C)C
InChi [?]:
InChI=1/C22H30N2O2S/c1-5-9-21(25)24(17(2)3)16-22(26)23(14-19-10-7-6-8-11-19)15-20-18(4)12-13-27-20/h6-8,10-13,17H,5,9,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,24,2,15,14,16,3,13,17,21,22,11,18,7,25,20,12,19,4,8,10,6,5,9,23/E:(2,3)(7,8)(10,11)/rA:27nCCCCONCCONCCCCCCCCCCCCSCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s20;s6;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3298 |
Area: | 599.558 |
Solvation: | -3.65913 |
Coulombic: | -34.6062 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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