2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide

C18H22N4O4S2 — CID 136834711

IUPAC2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H22N4O4S2/c1-27-12-16-20-15(11-17(23)21-16)18(24)19-13-5-7-14(8-6-13)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyHPXKUDAPCMFOGR-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.06
Rot. Bonds6

About 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide

2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide (PubChem CID 136834711) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide
PubChem CID136834711
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H22N4O4S2/c1-27-12-16-20-15(11-17(23)21-16)18(24)19-13-5-7-14(8-6-13)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyHPXKUDAPCMFOGR-UHFFFAOYSA-N
XLogP2.06
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136705879
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
3,5-difluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 9415065
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
CID 16551770

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide (CID 136834711) is 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is HPXKUDAPCMFOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-27-12-16-20-15(11-17(23)21-16)18(24)19-13-5-7-14(8-6-13)28(25,26)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide?
2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).