4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide

C18H22N4OS — CID 122318570

IUPAC4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2nccc(N3CCCCC3)n2)cc1
InChIInChI=1S/C18H22N4OS/c1-24-15-7-5-14(6-8-15)18(23)20-13-16-19-10-9-17(21-16)22-11-3-2-4-12-22/h5-10H,2-4,11-13H2,1H3,(H,20,23)
InChIKeyMEHODEZBEQHJMT-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.12
Rot. Bonds5

About 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide

4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 122318570) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
PubChem CID122318570
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2nccc(N3CCCCC3)n2)cc1
InChIInChI=1S/C18H22N4OS/c1-24-15-7-5-14(6-8-15)18(23)20-13-16-19-10-9-17(21-16)22-11-3-2-4-12-22/h5-10H,2-4,11-13H2,1H3,(H,20,23)
InChIKeyMEHODEZBEQHJMT-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 72717998
3-fluoro-4-methyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318546
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122317464
6-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122317533
3-chloro-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 91966623
5-bromo-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122317411
4-fluoro-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966739
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 122317397
6-cyclopentyloxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122318605
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclohexanecarboxamide
CID 72717997

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide (CID 122318570) is 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide is CSc1ccc(C(=O)NCc2nccc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide?
The InChIKey is MEHODEZBEQHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-24-15-7-5-14(6-8-15)18(23)20-13-16-19-10-9-17(21-16)22-11-3-2-4-12-22/h5-10H,2-4,11-13H2,1H3,(H,20,23).
What are the key properties of 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide?
4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 342.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 122318570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).