N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C26H30N4O4S — CID 50791564

About N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 50791564) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
• PubChem CID: 50791564
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
• SMILES: COCCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)C1C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C26H30N4O4S/c1-18-23-24(25(32)27-16-19-10-7-8-13-21(19)34-3)29(14-9-15-33-2)22(31)17-35-26(23)30(28-18)20-11-5-4-6-12-20/h4-8,10-13,24H,9,14-17H2,1-3H3,(H,27,32)
• InChIKey: RGQZGFXUMIZVGA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 50791564) is N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COCCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)C1C(=O)NCc1ccccc1OC.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The InChIKey is RGQZGFXUMIZVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-23-24(25(32)27-16-19-10-7-8-13-21(19)34-3)29(14-9-15-33-2)22(31)17-35-26(23)30(28-18)20-11-5-4-6-12-20/h4-8,10-13,24H,9,14-17H2,1-3H3,(H,27,32).

What are the key properties of N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 50791564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).