N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C20H29N5O3S2 — CID 26230011

About N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 26230011) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 26230011
• Molecular Formula: C20H29N5O3S2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1csc(SC)n1)CC2
• InChI: InChI=1S/C20H29N5O3S2/c1-13(2)5-9-25-16-6-8-24(19(27)15-12-30-20(22-15)29-4)11-14(16)17(23-25)18(26)21-7-10-28-3/h12-13H,5-11H2,1-4H3,(H,21,26)
• InChIKey: WRSTVKKLMVVQIG-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 26230011) is N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1csc(SC)n1)CC2.

What is the InChIKey of N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is WRSTVKKLMVVQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-13(2)5-9-25-16-6-8-24(19(27)15-12-30-20(22-15)29-4)11-14(16)17(23-25)18(26)21-7-10-28-3/h12-13H,5-11H2,1-4H3,(H,21,26).

What are the key properties of N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 26230011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).