2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

C21H21N3OS — CID 52906743

IUPAC2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(CCc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H21N3OS/c1-26-20-19(11-7-14-23-20)21(25)24(16-18-10-5-6-13-22-18)15-12-17-8-3-2-4-9-17/h2-11,13-14H,12,15-16H2,1H3
InChIKeyUVFZYSJXWTWZNQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.08
Rot. Bonds7

About 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 52906743) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
PubChem CID52906743
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(CCc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H21N3OS/c1-26-20-19(11-7-14-23-20)21(25)24(16-18-10-5-6-13-22-18)15-12-17-8-3-2-4-9-17/h2-11,13-14H,12,15-16H2,1H3
InChIKeyUVFZYSJXWTWZNQ-UHFFFAOYSA-N
XLogP4.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(phenyl)amino]-4H-pyrido[3,2-e][1,3]thiazin-4-one
CID 941901
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenylthio)pyridin-3-yl)methanone
CID 24771013
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(phenylthio)pyridin-3-yl)methanone
CID 24771071
2-[4-methyl(propyl)anilino]-4H-pyrido[3,2-e][1,3]thiazin-4-one
CID 2800769
N-cyclohexyl-2-propylsulfanylpyridine-3-carboxamide
CID 15016062
N,N-diethyl-4-[pyridin-2-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57402288
1-Benzoyl-4-(3-pyridinylcarbonyl)piperazine
CID 760104
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-cycloheptyl-2-methylsulfanylpyridine-3-carboxamide
CID 2505911
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide (CID 52906743) is 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide is CSc1ncccc1C(=O)N(CCc1ccccc1)Cc1ccccn1.
What is the InChIKey of 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is UVFZYSJXWTWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-26-20-19(11-7-14-23-20)21(25)24(16-18-10-5-6-13-22-18)15-12-17-8-3-2-4-9-17/h2-11,13-14H,12,15-16H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 52906743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).