2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H16N4OS — CID 18147073

IUPAC2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCCCC3)sc2n1
InChIInChI=1S/C12H16N4OS/c1-9-8-10(17)16-11(13-9)18-12(14-16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3
InChIKeyKRPHZBYVSXBPEW-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.84
Rot. Bonds1

About 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18147073) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18147073
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCCCC3)sc2n1
InChIInChI=1S/C12H16N4OS/c1-9-8-10(17)16-11(13-9)18-12(14-16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3
InChIKeyKRPHZBYVSXBPEW-UHFFFAOYSA-N
XLogP1.84
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18147073) is 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCCCCC3)sc2n1.
What is the InChIKey of 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KRPHZBYVSXBPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9-8-10(17)16-11(13-9)18-12(14-16)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3.
What are the key properties of 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 264.35 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18147073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).