N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C21H22N4O5S2 — CID 66864913

About N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 66864913) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 66864913
• Molecular Formula: C21H22N4O5S2
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.10
• IUPAC Name: N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCc3nc(C(=O)Nc4cc(OC)ccc4N)sc3C2)cc1
• InChI: InChI=1S/C21H22N4O5S2/c1-29-13-3-6-15(7-4-13)32(27,28)25-10-9-17-19(12-25)31-21(24-17)20(26)23-18-11-14(30-2)5-8-16(18)22/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,26)
• InChIKey: VSHXVLGGIWBUTP-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 66864913) is N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCc3nc(C(=O)Nc4cc(OC)ccc4N)sc3C2)cc1.

What is the InChIKey of N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is VSHXVLGGIWBUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-29-13-3-6-15(7-4-13)32(27,28)25-10-9-17-19(12-25)31-21(24-17)20(26)23-18-11-14(30-2)5-8-16(18)22/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,26).

What are the key properties of N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66864913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).