4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

C20H28N4O3S2 — CID 136797232

IUPAC4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCCC(c2cc(=O)[nH]c(C3CCN(Cc4ccsc4)CC3)n2)C1
InChIInChI=1S/C20H28N4O3S2/c1-29(26,27)24-7-2-3-17(13-24)18-11-19(25)22-20(21-18)16-4-8-23(9-5-16)12-15-6-10-28-14-15/h6,10-11,14,16-17H,2-5,7-9,12-13H2,1H3,(H,21,22,25)
InChIKeyNPDYXIIBLQUPKH-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.35
Rot. Bonds5

About 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136797232) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136797232
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCCC(c2cc(=O)[nH]c(C3CCN(Cc4ccsc4)CC3)n2)C1
InChIInChI=1S/C20H28N4O3S2/c1-29(26,27)24-7-2-3-17(13-24)18-11-19(25)22-20(21-18)16-4-8-23(9-5-16)12-15-6-10-28-14-15/h6,10-11,14,16-17H,2-5,7-9,12-13H2,1H3,(H,21,22,25)
InChIKeyNPDYXIIBLQUPKH-UHFFFAOYSA-N
XLogP2.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (CID 136797232) is 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is CS(=O)(=O)N1CCCC(c2cc(=O)[nH]c(C3CCN(Cc4ccsc4)CC3)n2)C1.
What is the InChIKey of 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is NPDYXIIBLQUPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-29(26,27)24-7-2-3-17(13-24)18-11-19(25)22-20(21-18)16-4-8-23(9-5-16)12-15-6-10-28-14-15/h6,10-11,14,16-17H,2-5,7-9,12-13H2,1H3,(H,21,22,25).
What are the key properties of 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 436.60 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136797232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).