6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H23N3O2S — CID 97335358

IUPAC6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)c(C)n2c1=O
InChIInChI=1S/C17H23N3O2S/c1-4-13-8-6-5-7-9-19(13)15(21)14-10-18-17-20(16(14)22)11(2)12(3)23-17/h10,13H,4-9H2,1-3H3/t13-/m1/s1
InChIKeySYALZVIIJHQEKR-CYBMUJFWSA-N
MW333.46 g/mol
LogP3.17
Rot. Bonds2

About 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 97335358) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID97335358
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)c(C)n2c1=O
InChIInChI=1S/C17H23N3O2S/c1-4-13-8-6-5-7-9-19(13)15(21)14-10-18-17-20(16(14)22)11(2)12(3)23-17/h10,13H,4-9H2,1-3H3/t13-/m1/s1
InChIKeySYALZVIIJHQEKR-CYBMUJFWSA-N
XLogP3.17
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 97335358) is 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)c(C)n2c1=O.
What is the InChIKey of 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SYALZVIIJHQEKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-13-8-6-5-7-9-19(13)15(21)14-10-18-17-20(16(14)22)11(2)12(3)23-17/h10,13H,4-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 333.46 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-ethylazepane-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 97335358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).