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

C18H22N4OS — CID 53102034

IUPAC1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1
InChIInChI=1S/C18H22N4OS/c1-13-8-9-19-18(20-13)22-10-4-5-14(12-22)17(23)21-15-6-3-7-16(11-15)24-2/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,23)
InChIKeyONGFFTQOEIMESM-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.36
Rot. Bonds4

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

1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 53102034) 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-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID53102034
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1
InChIInChI=1S/C18H22N4OS/c1-13-8-9-19-18(20-13)22-10-4-5-14(12-22)17(23)21-15-6-3-7-16(11-15)24-2/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,23)
InChIKeyONGFFTQOEIMESM-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-3-carboxamide?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (CID 53102034) is 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1cccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is ONGFFTQOEIMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-8-9-19-18(20-13)22-10-4-5-14(12-22)17(23)21-15-6-3-7-16(11-15)24-2/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-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-3-carboxamide is sourced from PubChem (CID 53102034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).