N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide

C20H19ClN4O2S — CID 123454052

IUPACN-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCC12CN(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=S)N1CCCC2=O
InChIInChI=1S/C20H19ClN4O2S/c1-20-12-24(19(28)25(20)10-4-6-17(20)26)16-8-7-13(11-14(16)21)23-18(27)15-5-2-3-9-22-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,23,27)
InChIKeySPTULEUPWZPKDG-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.52
Rot. Bonds3

About N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide

N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide (PubChem CID 123454052) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide
PubChem CID123454052
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCC12CN(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=S)N1CCCC2=O
InChIInChI=1S/C20H19ClN4O2S/c1-20-12-24(19(28)25(20)10-4-6-17(20)26)16-8-7-13(11-14(16)21)23-18(27)15-5-2-3-9-22-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,23,27)
InChIKeySPTULEUPWZPKDG-UHFFFAOYSA-N
XLogP3.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide (CID 123454052) is N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide is CC12CN(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=S)N1CCCC2=O.
What is the InChIKey of N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The InChIKey is SPTULEUPWZPKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-20-12-24(19(28)25(20)10-4-6-17(20)26)16-8-7-13(11-14(16)21)23-18(27)15-5-2-3-9-22-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,23,27).
What are the key properties of N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide?
N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8a-methyl-8-oxo-3-sulfanylidene-1,5,6,7-tetrahydroimidazo[1,5-a]pyridin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide is sourced from PubChem (CID 123454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).