N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide

C13H19N3O3S — CID 7050290

IUPACN-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
SMILESC=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)CSC)CCN2C1=O
InChIInChI=1S/C13H19N3O3S/c1-3-5-16-12(18)10-7-9(14-11(17)8-20-2)4-6-15(10)13(16)19/h3,9-10H,1,4-8H2,2H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyXHEQAUDDMMHHKC-UWVGGRQHSA-N
MW297.38 g/mol
LogP0.45
Rot. Bonds5

About N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide

N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide (PubChem CID 7050290) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
PubChem CID7050290
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
SMILESC=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)CSC)CCN2C1=O
InChIInChI=1S/C13H19N3O3S/c1-3-5-16-12(18)10-7-9(14-11(17)8-20-2)4-6-15(10)13(16)19/h3,9-10H,1,4-8H2,2H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyXHEQAUDDMMHHKC-UWVGGRQHSA-N
XLogP0.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide with MolForge

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Related Compounds

1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea
CID 3419174
N-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-2-methylsulfanylacetamide
CID 3512028
1-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-3-propan-2-ylurea
CID 3717491
N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 4690347
1-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 172884895

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide (CID 7050290) is N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide is C=CCN1C(=O)[C@@H]2C[C@@H](NC(=O)CSC)CCN2C1=O.
What is the InChIKey of N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The InChIKey is XHEQAUDDMMHHKC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-5-16-12(18)10-7-9(14-11(17)8-20-2)4-6-15(10)13(16)19/h3,9-10H,1,4-8H2,2H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide has a molecular weight of 297.38 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 7050290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).