2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C22H30N6O2S — CID 53195679

About 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 53195679) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 53195679
• Molecular Formula: C22H30N6O2S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.22
• IUPAC Name: 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: COc1ccc(-n2nc(C)c3sc(N(C)CC(=O)NCCCN4CCCC4)nc32)cc1
• InChI: InChI=1S/C22H30N6O2S/c1-16-20-21(28(25-16)17-7-9-18(30-3)10-8-17)24-22(31-20)26(2)15-19(29)23-11-6-14-27-12-4-5-13-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,29)
• InChIKey: YDTJWRVNFIWGIQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	2.84
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 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 53195679) is 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is COc1ccc(-n2nc(C)c3sc(N(C)CC(=O)NCCCN4CCCC4)nc32)cc1.

What is the InChIKey of 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is YDTJWRVNFIWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16-20-21(28(25-16)17-7-9-18(30-3)10-8-17)24-22(31-20)26(2)15-19(29)23-11-6-14-27-12-4-5-13-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,29).

What are the key properties of 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 442.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 53195679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).