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Chemical ID: 6025198
Chemical ID:
6025198
Name [?]:
N-benzyl-2-(cyclopropyl-(dimethylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C3CC3)C(=O)N(C)C
InChi [?]:
InChI=1/C21H27N3O2S/c1-16-11-12-27-19(16)14-23(13-17-7-5-4-6-8-17)20(25)15-24(18-9-10-18)21(26)22(2)3/h4-8,11-12,18H,9-10,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,13,12,14,11,15,21,22,3,4,9,7,18,2,10,20,6,16,23,25,8,19,17,24,5/E:(2,3)(5,6)(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;s20s21;s19;d23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7417 |
Area: | 562.227 |
Solvation: | -3.31398 |
Coulombic: | -44.1752 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 385.524 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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