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

C16H21N3O2S — CID 9489898

IUPAC6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cnc2n(c1=O)CCS2)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H21N3O2S/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/h9,11-12H,1-8,10H2/t11-,12-/m0/s1
InChIKeyQRSCZXPSPJUJFO-RYUDHWBXSA-N
MW319.43 g/mol
LogP2.00
Rot. Bonds1

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

6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9489898) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9489898
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cnc2n(c1=O)CCS2)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H21N3O2S/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/h9,11-12H,1-8,10H2/t11-,12-/m0/s1
InChIKeyQRSCZXPSPJUJFO-RYUDHWBXSA-N
XLogP2.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[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,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9489898) is 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1cnc2n(c1=O)CCS2)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QRSCZXPSPJUJFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21N3O2S/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/h9,11-12H,1-8,10H2/t11-,12-/m0/s1.
What are the key properties of 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 319.43 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9489898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).