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

C13H18N4O2S — CID 107407835

IUPAC7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(O)CCCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(19)3-2-5-16(6-4-13)8-10-7-11(18)17-12(15-10)20-9-14-17/h7,9,19H,2-6,8H2,1H3
InChIKeyQUNCDORTZFSOAR-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.89
Rot. Bonds2

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

7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107407835) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID107407835
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(O)CCCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(19)3-2-5-16(6-4-13)8-10-7-11(18)17-12(15-10)20-9-14-17/h7,9,19H,2-6,8H2,1H3
InChIKeyQUNCDORTZFSOAR-UHFFFAOYSA-N
XLogP0.89
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 107407835) is 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC1(O)CCCN(Cc2cc(=O)n3ncsc3n2)CC1.
What is the InChIKey of 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QUNCDORTZFSOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(19)3-2-5-16(6-4-13)8-10-7-11(18)17-12(15-10)20-9-14-17/h7,9,19H,2-6,8H2,1H3.
What are the key properties of 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 294.38 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107407835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).