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

C18H15ClFN3O3S — CID 163087135

IUPACN-[(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
SMILESO=C(N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C18H15ClFN3O3S/c19-12-9-11(3-4-13(12)20)23-17(25)14-8-10(5-6-22(14)18(23)26)21-16(24)15-2-1-7-27-15/h1-4,7,9-10,14H,5-6,8H2,(H,21,24)/t10-,14+/m1/s1
InChIKeyPMUBCVZCECMXRJ-YGRLFVJLSA-N
MW407.85 g/mol
LogP3.27
Rot. Bonds3

About 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

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 (PubChem CID 163087135) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163087135
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC NameN-[(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
SMILESO=C(N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1cccs1
InChIInChI=1S/C18H15ClFN3O3S/c19-12-9-11(3-4-13(12)20)23-17(25)14-8-10(5-6-22(14)18(23)26)21-16(24)15-2-1-7-27-15/h1-4,7,9-10,14H,5-6,8H2,(H,21,24)/t10-,14+/m1/s1
InChIKeyPMUBCVZCECMXRJ-YGRLFVJLSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(7R,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 162871476
3-chloro-4-fluoro-N-[2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]benzamide
CID 3362296
N-[2-(3,4-dichlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]cyclopentanecarboxamide
CID 74509211
N-[2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyrazine-2-carboxamide
CID 3859825
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-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
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
N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide
CID 162806375
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-[(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
N-[2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 3854996
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 28963221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1cccs1.
What is the InChIKey of 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?
The InChIKey is PMUBCVZCECMXRJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c19-12-9-11(3-4-13(12)20)23-17(25)14-8-10(5-6-22(14)18(23)26)21-16(24)15-2-1-7-27-15/h1-4,7,9-10,14H,5-6,8H2,(H,21,24)/t10-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.85 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163087135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).