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

C13H19N4OS+ — CID 9250003

IUPAC2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(C[NH+]3CCCCCC3)sc2n1
InChIInChI=1S/C13H18N4OS/c1-10-8-12(18)17-13(14-10)19-11(15-17)9-16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3/p+1
InChIKeyRTZDDBVBTSKBDP-UHFFFAOYSA-O
MW279.39 g/mol
LogP0.42
Rot. Bonds2

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

2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9250003) has the molecular formula C13H19N4OS+ and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID9250003
Molecular FormulaC13H19N4OS+
Molecular Weight279.39 g/mol
Exact Mass279.13
IUPAC Name2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(C[NH+]3CCCCCC3)sc2n1
InChIInChI=1S/C13H18N4OS/c1-10-8-12(18)17-13(14-10)19-11(15-17)9-16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3/p+1
InChIKeyRTZDDBVBTSKBDP-UHFFFAOYSA-O
XLogP0.42
TPSA51.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 9250003) is 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(C[NH+]3CCCCCC3)sc2n1.
What is the InChIKey of 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RTZDDBVBTSKBDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4OS/c1-10-8-12(18)17-13(14-10)19-11(15-17)9-16-6-4-2-3-5-7-16/h8H,2-7,9H2,1H3/p+1.
What are the key properties of 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 279.39 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9250003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).