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Chemical ID: 3940229
Chemical ID:
3940229
Name [?]:
N-cyclohexyl-N-[p-tolyl-(2-thienylmethylcarbamoyl)methyl]-thiophene-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)C(C(=O)NCc2cccs2)N(C3CCCCC3)C(=O)c4cccs4
InChi [?]:
InChI=1/C25H28N2O2S2/c1-18-11-13-19(14-12-18)23(24(28)26-17-21-9-5-15-30-21)27(20-7-3-2-4-8-20)25(29)22-10-6-16-31-22/h5-6,9-16,20,23H,2-4,7-8,17H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,15,29,20,24,14,28,3,7,4,6,16,30,12,2,5,19,13,27,8,9,25,11,18,10,26,17,31/E:(3,4)(7,8)(11,12)(13,14)/rA:31cCCCCCCCCCONCCCCCSNCCCCCCCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s8;s18;s19;s20;s21;s22;s19s23;s18;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5412 |
Area: | 651.104 |
Solvation: | -2.73643 |
Coulombic: | -44.0279 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 452.634 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.75 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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