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

C15H21N3O2S — CID 135522127

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCC2)N1CCCCCC1
InChIInChI=1S/C15H21N3O2S/c19-13(18-8-3-1-2-4-9-18)10-21-15-16-12-7-5-6-11(12)14(20)17-15/h1-10H2,(H,16,17,20)
InChIKeyNNKRMRBJVBZBTH-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.75
Rot. Bonds3

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

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135522127) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135522127
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCC2)N1CCCCCC1
InChIInChI=1S/C15H21N3O2S/c19-13(18-8-3-1-2-4-9-18)10-21-15-16-12-7-5-6-11(12)14(20)17-15/h1-10H2,(H,16,17,20)
InChIKeyNNKRMRBJVBZBTH-UHFFFAOYSA-N
XLogP1.75
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135522127) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)[nH]1)CCC2)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is NNKRMRBJVBZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-13(18-8-3-1-2-4-9-18)10-21-15-16-12-7-5-6-11(12)14(20)17-15/h1-10H2,(H,16,17,20).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 307.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).