3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C16H23N3O2S — CID 7748440

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)n1CC(=O)N1CCCCCC1)CCC2
InChIInChI=1S/C16H23N3O2S/c1-22-16-17-13-8-6-7-12(13)15(21)19(16)11-14(20)18-9-4-2-3-5-10-18/h2-11H2,1H3
InChIKeyUIZXGRBVRWQHAK-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.86
Rot. Bonds3

About 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 7748440) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID7748440
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)n1CC(=O)N1CCCCCC1)CCC2
InChIInChI=1S/C16H23N3O2S/c1-22-16-17-13-8-6-7-12(13)15(21)19(16)11-14(20)18-9-4-2-3-5-10-18/h2-11H2,1H3
InChIKeyUIZXGRBVRWQHAK-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-{[2-(Azepan-1-YL)-2-oxoethyl]sulfanyl}-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-4-one
CID 135522127
3-[2-(azepan-1-yl)-2-oxoethyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748097
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
CID 7748343
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748436
2-methylsulfanyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748438
2-methylsulfanyl-3-(2-oxo-2-piperidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748441
N,N-diethyl-2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748443
N-(2-methylpropyl)-2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748447
N,N-diethyl-2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 146089781

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 7748440) is 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CSc1nc2c(c(=O)n1CC(=O)N1CCCCCC1)CCC2.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is UIZXGRBVRWQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-22-16-17-13-8-6-7-12(13)15(21)19(16)11-14(20)18-9-4-2-3-5-10-18/h2-11H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 321.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 7748440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).