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

C17H16FN3OS — CID 72713649

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C17H16FN3OS/c1-11-6-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-4-3-5-14(18)7-13/h3-7H,9-10H2,1-2H3,(H,20,22)
InChIKeyXDEWQRZCYSQIHI-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.12
Rot. Bonds5

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

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 72713649) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID72713649
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C17H16FN3OS/c1-11-6-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-4-3-5-14(18)7-13/h3-7H,9-10H2,1-2H3,(H,20,22)
InChIKeyXDEWQRZCYSQIHI-UHFFFAOYSA-N
XLogP3.12
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 72713649) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is XDEWQRZCYSQIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11-6-12(2)21-17(15(11)8-19)23-10-16(22)20-9-13-4-3-5-14(18)7-13/h3-7H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 329.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 72713649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).