(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C16H20N2OS — CID 7481078

IUPAC(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)s1
InChIInChI=1S/C16H20N2OS/c1-11-5-3-4-6-15(11)18-16(19)13(10-17)9-14-8-7-12(2)20-14/h7-9,11,15H,3-6H2,1-2H3,(H,18,19)/b13-9+/t11-,15+/m0/s1
InChIKeyXFAPKEIVFKTROA-JZQZCQBLSA-N
MW288.42 g/mol
LogP3.66
Rot. Bonds3

About (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 7481078) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID7481078
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)s1
InChIInChI=1S/C16H20N2OS/c1-11-5-3-4-6-15(11)18-16(19)13(10-17)9-14-8-7-12(2)20-14/h7-9,11,15H,3-6H2,1-2H3,(H,18,19)/b13-9+/t11-,15+/m0/s1
InChIKeyXFAPKEIVFKTROA-JZQZCQBLSA-N
XLogP3.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
2-cyano-N-(2-methylcyclohexyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3844717
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 5155500
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 44784690

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 7481078) is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)s1.
What is the InChIKey of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is XFAPKEIVFKTROA-JZQZCQBLSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-5-3-4-6-15(11)18-16(19)13(10-17)9-14-8-7-12(2)20-14/h7-9,11,15H,3-6H2,1-2H3,(H,18,19)/b13-9+/t11-,15+/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 288.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 7481078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).