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

C16H23N3O2S — CID 135680937

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H23N3O2S/c1-2-11-6-3-4-9-19(11)14(20)10-22-16-17-13-8-5-7-12(13)15(21)18-16/h11H,2-10H2,1H3,(H,17,18,21)
InChIKeyJFLCYQICSKNUFD-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.14
Rot. Bonds4

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

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135680937) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135680937
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H23N3O2S/c1-2-11-6-3-4-9-19(11)14(20)10-22-16-17-13-8-5-7-12(13)15(21)18-16/h11H,2-10H2,1H3,(H,17,18,21)
InChIKeyJFLCYQICSKNUFD-UHFFFAOYSA-N
XLogP2.14
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135680937) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCC1CCCCN1C(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is JFLCYQICSKNUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-11-6-3-4-9-19(11)14(20)10-22-16-17-13-8-5-7-12(13)15(21)18-16/h11H,2-10H2,1H3,(H,17,18,21).
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[2-(2-ethylpiperidin-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 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135680937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).