N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide

C17H15ClFN5O3S — CID 7050314

IUPACN-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H15ClFN5O3S/c1-8-14(28-22-21-8)15(25)20-9-4-5-23-13(6-9)16(26)24(17(23)27)10-2-3-12(19)11(18)7-10/h2-3,7,9,13H,4-6H2,1H3,(H,20,25)/t9-,13-/m0/s1
InChIKeyYEIMWYMSCHAWCM-ZANVPECISA-N
MW423.86 g/mol
LogP2.37
Rot. Bonds3

About N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide

N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 7050314) has the molecular formula C17H15ClFN5O3S and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide
PubChem CID7050314
Molecular FormulaC17H15ClFN5O3S
Molecular Weight423.86 g/mol
Exact Mass423.06
IUPAC NameN-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H15ClFN5O3S/c1-8-14(28-22-21-8)15(25)20-9-4-5-23-13(6-9)16(26)24(17(23)27)10-2-3-12(19)11(18)7-10/h2-3,7,9,13H,4-6H2,1H3,(H,20,25)/t9-,13-/m0/s1
InChIKeyYEIMWYMSCHAWCM-ZANVPECISA-N
XLogP2.37
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide (CID 7050314) is N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is YEIMWYMSCHAWCM-ZANVPECISA-N. The full InChI is InChI=1S/C17H15ClFN5O3S/c1-8-14(28-22-21-8)15(25)20-9-4-5-23-13(6-9)16(26)24(17(23)27)10-2-3-12(19)11(18)7-10/h2-3,7,9,13H,4-6H2,1H3,(H,20,25)/t9-,13-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide?
N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-(3-chloro-4-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 7050314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).