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Chemical ID: 6025262
Chemical ID:
6025262
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)CC
InChi [?]:
InChI=1/C22H30N2O2S/c1-5-18(4)24(21(25)6-2)16-22(26)23(14-19-10-8-7-9-11-19)15-20-17(3)12-13-27-20/h7-13,18H,5-6,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,23,4,2,26,14,13,15,12,16,20,21,10,17,6,19,3,11,18,24,7,9,5,25,8,22/E:(8,9)(10,11)/rA:27cCCCCNCCONCCCCCCCCCCCCSCCOCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s19;s5;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1462 |
Area: | 590.566 |
Solvation: | -3.61799 |
Coulombic: | -34.622 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 386.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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