2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C16H23N3O2S — CID 135420425

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCC1CC(C)CN(C(=O)CSc2nc3c(c(=O)[nH]2)CCC3)C1
InChIInChI=1S/C16H23N3O2S/c1-10-6-11(2)8-19(7-10)14(20)9-22-16-17-13-5-3-4-12(13)15(21)18-16/h10-11H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyCVQJFNJIXSHLHC-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.86
Rot. Bonds3

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135420425) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135420425
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCC1CC(C)CN(C(=O)CSc2nc3c(c(=O)[nH]2)CCC3)C1
InChIInChI=1S/C16H23N3O2S/c1-10-6-11(2)8-19(7-10)14(20)9-22-16-17-13-5-3-4-12(13)15(21)18-16/h10-11H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyCVQJFNJIXSHLHC-UHFFFAOYSA-N
XLogP1.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135420425) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CC1CC(C)CN(C(=O)CSc2nc3c(c(=O)[nH]2)CCC3)C1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is CVQJFNJIXSHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10-6-11(2)8-19(7-10)14(20)9-22-16-17-13-5-3-4-12(13)15(21)18-16/h10-11H,3-9H2,1-2H3,(H,17,18,21).
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 321.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135420425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).