6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H17N3O3S2 — CID 22432190

IUPAC6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17N3O3S2/c1-10-11(12(17)16-8-9-20-13(16)14-10)21(18,19)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyZBCKLSLRBCUATP-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.63
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 22432190) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID22432190
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17N3O3S2/c1-10-11(12(17)16-8-9-20-13(16)14-10)21(18,19)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyZBCKLSLRBCUATP-UHFFFAOYSA-N
XLogP1.63
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Methyl-6-(pyrrolidine-1-sulfonyl)-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 6625153
N-cyclohexyl-N,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 6625813
6-(4-Cyclohexylpiperazin-1-yl)sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8087924
N-cycloheptyl-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004526
N-cyclohexyl-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004528
7-methyl-6-[(4-methylpiperidin-1-yl)sulfonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004546
6-(2-Ethylpiperidin-1-yl)sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004550
7-methyl-6-[(2-methylpiperidin-1-yl)sulfonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004551
N-cyclohexyl-N,3,7-trimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004602
6-(Azepan-1-ylsulfonyl)-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20098612
6-(Azepane-1-sulfonyl)-2,7-dimethyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20901060
7-[[2-(Azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168938

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 22432190) is 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZBCKLSLRBCUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-10-11(12(17)16-8-9-20-13(16)14-10)21(18,19)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3.
What are the key properties of 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 327.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 22432190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).