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Chemical ID: 5915591
Chemical ID:
5915591
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-2-methyl-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C26H30N2O2S/c1-4-21(3)28(26(30)24-15-9-8-11-20(24)2)19-25(29)27(18-23-14-10-16-31-23)17-22-12-6-5-7-13-22/h5-16,21H,4,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,4,2,14,13,15,28,27,20,29,12,16,19,26,21,10,17,6,30,3,11,18,25,7,23,9,5,8,24,22/E:(6,7)(12,13)/rA:31cCCCCNCCONCCCCCCCCCCCCSCOCCCCCCC/rB:s1;s2;s3;s3;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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8506 |
Area: | 643.031 |
Solvation: | -3.22518 |
Coulombic: | -38.5117 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 434.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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