5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one

C15H20N4O2S — CID 131960506

IUPAC5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCCSCC1
InChIInChI=1S/C15H20N4O2S/c1-10-12(8-15(21)18-4-3-6-22-7-5-18)11(2)19-13(16-10)9-14(20)17-19/h9H,3-8H2,1-2H3,(H,17,20)
InChIKeyNSUXXVRGSAMPHH-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.15
Rot. Bonds2

About 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one

5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 131960506) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID131960506
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCCSCC1
InChIInChI=1S/C15H20N4O2S/c1-10-12(8-15(21)18-4-3-6-22-7-5-18)11(2)19-13(16-10)9-14(20)17-19/h9H,3-8H2,1-2H3,(H,17,20)
InChIKeyNSUXXVRGSAMPHH-UHFFFAOYSA-N
XLogP1.15
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 131960506) is 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCCSCC1.
What is the InChIKey of 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is NSUXXVRGSAMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-12(8-15(21)18-4-3-6-22-7-5-18)11(2)19-13(16-10)9-14(20)17-19/h9H,3-8H2,1-2H3,(H,17,20).
What are the key properties of 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 320.42 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 131960506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).