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Chemical ID: 6025062
Chemical ID:
6025062
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C
InChi [?]:
InChI=1/C21H28N2O2S/c1-16(2)12-22(18(4)24)15-21(25)23(13-19-8-6-5-7-9-19)14-20-17(3)10-11-26-20/h5-11,16H,12-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:22,23,1,26,13,12,14,11,15,3,4,20,9,7,18,21,2,24,10,6,16,19,8,25,17,5/E:(1,2)(6,7)(8,9)/rA:26nCCCCSCCNCCCCCCCCOCNCCCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7242 |
Area: | 586.15 |
Solvation: | -3.9295 |
Coulombic: | -33.9676 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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