1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

C18H22N4OS — CID 53102136

IUPAC1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1
InChIInChI=1S/C18H22N4OS/c1-13-6-9-19-18(20-13)22-10-7-14(8-11-22)17(23)21-15-4-3-5-16(12-15)24-2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,21,23)
InChIKeyVKGHEKYHRNTDBM-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 53102136) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID53102136
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCSc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1
InChIInChI=1S/C18H22N4OS/c1-13-6-9-19-18(20-13)22-10-7-14(8-11-22)17(23)21-15-4-3-5-16(12-15)24-2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,21,23)
InChIKeyVKGHEKYHRNTDBM-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (CID 53102136) is 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is CSc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is VKGHEKYHRNTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-6-9-19-18(20-13)22-10-7-14(8-11-22)17(23)21-15-4-3-5-16(12-15)24-2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 53102136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).