N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide

C17H23N3OS — CID 127265563

IUPACN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)Sc2ccncc2)CC1
InChIInChI=1S/C17H23N3OS/c1-13-4-8-17(12-18,9-5-13)20(3)16(21)14(2)22-15-6-10-19-11-7-15/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3
InChIKeyCKYMBOXSMLUPSE-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.49
Rot. Bonds4

About N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide

N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide (PubChem CID 127265563) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide
PubChem CID127265563
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)Sc2ccncc2)CC1
InChIInChI=1S/C17H23N3OS/c1-13-4-8-17(12-18,9-5-13)20(3)16(21)14(2)22-15-6-10-19-11-7-15/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3
InChIKeyCKYMBOXSMLUPSE-UHFFFAOYSA-N
XLogP3.49
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide (CID 127265563) is N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide is CC1CCC(C#N)(N(C)C(=O)C(C)Sc2ccncc2)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide?
The InChIKey is CKYMBOXSMLUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-4-8-17(12-18,9-5-13)20(3)16(21)14(2)22-15-6-10-19-11-7-15/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide?
N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide has a molecular weight of 317.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-pyridin-4-ylsulfanylpropanamide is sourced from PubChem (CID 127265563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).