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

C14H19N3O3S2 — CID 20901060

IUPAC6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C14H19N3O3S2/c1-10-9-17-13(18)12(11(2)15-14(17)21-10)22(19,20)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyPZZQKWFTDUSGOB-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.94
Rot. Bonds2

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

6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20901060) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID20901060
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC Name6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C14H19N3O3S2/c1-10-9-17-13(18)12(11(2)15-14(17)21-10)22(19,20)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyPZZQKWFTDUSGOB-UHFFFAOYSA-N
XLogP1.94
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 20901060) is 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PZZQKWFTDUSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-10-9-17-13(18)12(11(2)15-14(17)21-10)22(19,20)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3.
What are the key properties of 6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(azepan-1-ylsulfonyl)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 341.46 g/mol, XLogP of 1.94, 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)-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20901060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).