6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H19N3O2S — CID 9489888

IUPAC6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cnc2sccn2c1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H19N3O2S/c20-14(13-9-17-16-19(15(13)21)7-8-22-16)18-6-5-11-3-1-2-4-12(11)10-18/h7-9,11-12H,1-6,10H2/t11-,12+/m0/s1
InChIKeyTUNRWYOWHQJYMO-NWDGAFQWSA-N
MW317.41 g/mol
LogP2.41
Rot. Bonds1

About 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9489888) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9489888
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cnc2sccn2c1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H19N3O2S/c20-14(13-9-17-16-19(15(13)21)7-8-22-16)18-6-5-11-3-1-2-4-12(11)10-18/h7-9,11-12H,1-6,10H2/t11-,12+/m0/s1
InChIKeyTUNRWYOWHQJYMO-NWDGAFQWSA-N
XLogP2.41
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9489888) is 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1cnc2sccn2c1=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TUNRWYOWHQJYMO-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(13-9-17-16-19(15(13)21)7-8-22-16)18-6-5-11-3-1-2-4-12(11)10-18/h7-9,11-12H,1-6,10H2/t11-,12+/m0/s1.
What are the key properties of 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 317.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9489888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).