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Chemical ID: 3936582
Chemical ID:
3936582
Name [?]:
N-[cyclohexylcarbamoyl-(2-thienyl)methyl]-N-phenyl-prop-2-ynamide
SMILES [?]:
C#CC(=O)N(c1ccccc1)C(c2cccs2)C(=O)NC3CCCCC3
InChi [?]:
InChI=1/C21H22N2O2S/c1-2-19(24)23(17-12-7-4-8-13-17)20(18-14-9-15-26-18)21(25)22-16-10-5-3-6-11-16/h1,4,7-9,12-16,20H,3,5-6,10-11H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,9,23,25,8,10,15,22,26,7,11,14,16,21,6,13,3,12,18,20,5,4,19,17/E:(5,6)(7,8)(10,11)(12,13)/rA:26cCCCONCCCCCCCCCCCSCONCCCCCC/rB:t1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s5;s12;d13;s14;d15;s13s16;s12;d18;s18;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6789 |
Area: | 558.252 |
Solvation: | -3.2774 |
Coulombic: | -44.401 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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