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Chemical ID: 5915181
Chemical ID:
5915181
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C25H28N2O2S/c1-20(2)16-27(25(29)22-12-7-4-8-13-22)19-24(28)26(18-23-14-9-15-30-23)17-21-10-5-3-6-11-21/h3-15,20H,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,28,13,15,27,29,20,12,16,26,30,19,21,4,10,17,6,2,11,25,18,7,23,9,5,8,24,22/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCNCCONCCCCCCCCCCCCSCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1502 |
Area: | 623.517 |
Solvation: | -3.43768 |
Coulombic: | -38.2067 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.568 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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