N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide

C17H22N2O2S — CID 128708036

IUPACN-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1CC(C(=O)Nc2sc(C(C)(C)C)cc2C#N)CCC1=O
InChIInChI=1S/C17H22N2O2S/c1-10-7-11(5-6-13(10)20)15(21)19-16-12(9-18)8-14(22-16)17(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,21)
InChIKeyTVQOKCDUTPVSNN-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.86
Rot. Bonds2

About N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide

N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 128708036) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID128708036
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1CC(C(=O)Nc2sc(C(C)(C)C)cc2C#N)CCC1=O
InChIInChI=1S/C17H22N2O2S/c1-10-7-11(5-6-13(10)20)15(21)19-16-12(9-18)8-14(22-16)17(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,21)
InChIKeyTVQOKCDUTPVSNN-UHFFFAOYSA-N
XLogP3.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
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CID 124888256
1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea
CID 46941518
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide (CID 128708036) is N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide is CC1CC(C(=O)Nc2sc(C(C)(C)C)cc2C#N)CCC1=O.
What is the InChIKey of N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is TVQOKCDUTPVSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-7-11(5-6-13(10)20)15(21)19-16-12(9-18)8-14(22-16)17(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,21).
What are the key properties of N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide?
N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 128708036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).