3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C24H28N4O2S — CID 110262802

About 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110262802) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 110262802
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCCC2c2cc(Nc3nc(C)cs3)cc(C)n2)cc1
• InChI: InChI=1S/C24H28N4O2S/c1-16-13-19(27-24-26-17(2)15-31-24)14-21(25-16)22-5-4-12-28(22)23(29)11-8-18-6-9-20(30-3)10-7-18/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,25,26,27)
• InChIKey: LRVITRPARYUEBK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 110262802) is 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCC2c2cc(Nc3nc(C)cs3)cc(C)n2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is LRVITRPARYUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16-13-19(27-24-26-17(2)15-31-24)14-21(25-16)22-5-4-12-28(22)23(29)11-8-18-6-9-20(30-3)10-7-18/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,25,26,27).

What are the key properties of 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 436.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110262802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).