[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone

C20H20N4O3S2 — CID 95798482

IUPAC[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H20N4O3S2/c1-29(26,27)17-13-22-19(15-4-2-8-21-12-15)23-18(17)14-6-9-24(10-7-14)20(25)16-5-3-11-28-16/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyLJIMFBKVKYWTCA-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.02
Rot. Bonds4

About [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone

[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 95798482) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID95798482
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H20N4O3S2/c1-29(26,27)17-13-22-19(15-4-2-8-21-12-15)23-18(17)14-6-9-24(10-7-14)20(25)16-5-3-11-28-16/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyLJIMFBKVKYWTCA-UHFFFAOYSA-N
XLogP3.02
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone 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

[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954753
[4-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954762
[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-thiophen-2-ylmethanone
CID 110225360
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[4-(1,3-thiazol-2-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 110289749
N-[1-(2-pyridin-3-ylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
CID 72890935
[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 124945178
[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 42212179
1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 26321904
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 26403527
1-methyl-4-[4-(5-methylsulfonyl-2-pyridin-2-ylpyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110214414
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798605

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 95798482) is [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone is CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LJIMFBKVKYWTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-29(26,27)17-13-22-19(15-4-2-8-21-12-15)23-18(17)14-6-9-24(10-7-14)20(25)16-5-3-11-28-16/h2-5,8,11-14H,6-7,9-10H2,1H3.
What are the key properties of [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 428.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 95798482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).