N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C22H24N4O3S — CID 53145746

About N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 53145746) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 53145746
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(OC)c(CNC(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)c1
• InChI: InChI=1S/C22H24N4O3S/c1-28-17-6-7-19(29-2)16(11-17)13-24-21(27)18-14-30-22(25-18)15-5-8-20(23-12-15)26-9-3-4-10-26/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: ZBWYZMBTGKTIFR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 53145746) is N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc(OC)c(CNC(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)c1.

What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZBWYZMBTGKTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-28-17-6-7-19(29-2)16(11-17)13-24-21(27)18-14-30-22(25-18)15-5-8-20(23-12-15)26-9-3-4-10-26/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,24,27).

What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53145746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).