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Chemical ID: 6027108
Chemical ID:
6027108
Name [?]:
N-benzyl-2-(isopropyl-(tert-butylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(C(C)C)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C23H33N3O2S/c1-17(2)26(22(28)24-23(4,5)6)16-21(27)25(14-19-10-8-7-9-11-19)15-20-18(3)12-13-29-20/h7-13,17H,14-16H2,1-6H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:21,22,1,27,28,29,13,12,14,11,15,3,4,9,7,18,20,2,10,6,16,23,26,25,8,19,17,24,5/E:(1,2)(4,5,6)(8,9)(10,11)/rA:29nCCCCSCCNCCCCCCCCOCNCCCCONCCCC/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;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1813 |
Area: | 625.607 |
Solvation: | -3.45892 |
Coulombic: | -49.1299 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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