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Chemical ID: 6025169
Chemical ID:
6025169
Name [?]:
N-benzyl-2-(dimethylcarbamoyl-isopropyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)N(C)C
InChi [?]:
InChI=1/C21H29N3O2S/c1-16(2)24(21(26)22(4)5)15-20(25)23(13-18-9-7-6-8-10-18)14-19-17(3)11-12-27-19/h6-12,16H,13-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:21,22,1,26,27,13,12,14,11,15,3,4,9,7,18,20,2,10,6,16,23,25,8,19,17,24,5/E:(1,2)(4,5)(7,8)(9,10)/rA:27nCCCCSCCNCCCCCCCCOCNCCCCONCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s20;s19;d23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0353 |
Area: | 567.664 |
Solvation: | -3.15628 |
Coulombic: | -44.8044 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 387.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.46 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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