N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide

C21H21N3O4S — CID 162803811

IUPACN-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(25)14-4-6-16(7-5-14)24-20(27)18-11-15(8-9-23(18)21(24)28)22-19(26)12-17-3-2-10-29-17/h2-7,10,15,18H,8-9,11-12H2,1H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyKKWWUKZZMJDXGK-MAUKXSAKSA-N
MW411.48 g/mol
LogP2.61
Rot. Bonds5

About N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide

N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 162803811) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
PubChem CID162803811
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(25)14-4-6-16(7-5-14)24-20(27)18-11-15(8-9-23(18)21(24)28)22-19(26)12-17-3-2-10-29-17/h2-7,10,15,18H,8-9,11-12H2,1H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyKKWWUKZZMJDXGK-MAUKXSAKSA-N
XLogP2.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(7S,8aS)-2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
CID 7049026
N-[2-(3-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 5239924
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865976
N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]thiophene-2-carboxamide
CID 163087135
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 163072708
1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
CID 7050303
N-[1-(4-oxopentanoyl)piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108554283
N-[(7S,8aS)-2-(4-bromophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 7051206
N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxamide
CID 110822347
N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-thiophen-2-ylacetamide
CID 100715401
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 95968730
N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 3667549

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide (CID 162803811) is N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide is CC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1.
What is the InChIKey of N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is KKWWUKZZMJDXGK-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(25)14-4-6-16(7-5-14)24-20(27)18-11-15(8-9-23(18)21(24)28)22-19(26)12-17-3-2-10-29-17/h2-7,10,15,18H,8-9,11-12H2,1H3,(H,22,26)/t15-,18+/m0/s1.
What are the key properties of N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide?
N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 411.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aR)-2-(4-acetylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 162803811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).