(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C13H17N3O2S — CID 97185358

IUPAC(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCCc1nc(CN2C(=O)[C@@H]3CCCCN3C2=O)cs1
InChIInChI=1S/C13H17N3O2S/c1-2-11-14-9(8-19-11)7-16-12(17)10-5-3-4-6-15(10)13(16)18/h8,10H,2-7H2,1H3/t10-/m0/s1
InChIKeyLOVKZMDSPNZFFZ-JTQLQIEISA-N
MW279.37 g/mol
LogP2.02
Rot. Bonds3

About (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 97185358) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID97185358
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCCc1nc(CN2C(=O)[C@@H]3CCCCN3C2=O)cs1
InChIInChI=1S/C13H17N3O2S/c1-2-11-14-9(8-19-11)7-16-12(17)10-5-3-4-6-15(10)13(16)18/h8,10H,2-7H2,1H3/t10-/m0/s1
InChIKeyLOVKZMDSPNZFFZ-JTQLQIEISA-N
XLogP2.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 97185358) is (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is CCc1nc(CN2C(=O)[C@@H]3CCCCN3C2=O)cs1.
What is the InChIKey of (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is LOVKZMDSPNZFFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-11-14-9(8-19-11)7-16-12(17)10-5-3-4-6-15(10)13(16)18/h8,10H,2-7H2,1H3/t10-/m0/s1.
What are the key properties of (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 279.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 97185358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).