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Chemical ID: 5917207
Chemical ID:
5917207
Name [?]:
N-benzyl-2-(butyl-(tert-butylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C23H33N3O2S/c1-5-6-14-25(22(28)24-23(2,3)4)18-21(27)26(17-20-13-10-15-29-20)16-19-11-8-7-9-12-19/h7-13,15H,5-6,14,16-18H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,27,28,29,2,3,14,13,15,20,12,16,19,4,21,10,17,6,11,18,7,23,26,25,5,9,8,24,22/E:(2,3,4)(8,9)(11,12)/rA:29nCCCCNCCONCCCCCCCCCCCCSCONCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;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: | 13.2782 |
Area: | 666.16 |
Solvation: | -3.37576 |
Coulombic: | -50.0488 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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