N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide

C17H16ClN3OS — CID 714430

IUPACN-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN3OS/c1-11-7-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-3-5-14(18)6-4-13/h3-7H,9-10H2,1-2H3,(H,20,22)
InChIKeyVNQMOQWRZBKETD-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.63
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 714430) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID714430
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN3OS/c1-11-7-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-3-5-14(18)6-4-13/h3-7H,9-10H2,1-2H3,(H,20,22)
InChIKeyVNQMOQWRZBKETD-UHFFFAOYSA-N
XLogP3.63
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (CID 714430) is N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is VNQMOQWRZBKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-7-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-3-5-14(18)6-4-13/h3-7H,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 345.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 714430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).