3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one

C29H29ClN8O3S2 — CID 145048429

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one (PubChem CID 145048429) has the molecular formula C29H29ClN8O3S2 and a molecular weight of 637.19 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one
• PubChem CID: 145048429
• Molecular Formula: C29H29ClN8O3S2
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.15
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one
• SMILES: COc1c(-c2ccc(-c3ccccn3)n(CN3CCN(C)CC3)c2=O)nn(C(=O)c2cncs2)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C29H29ClN8O3S2/c1-35-11-13-36(14-12-35)18-37-22(21-5-3-4-10-32-21)8-7-20(28(37)39)25-26(41-2)27(33-15-19-6-9-24(30)43-19)38(34-25)29(40)23-16-31-17-42-23/h3-10,16-17,33H,11-15,18H2,1-2H3
• InChIKey: ZXBHPHJDUKNMTK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one (CID 145048429) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one is COc1c(-c2ccc(-c3ccccn3)n(CN3CCN(C)CC3)c2=O)nn(C(=O)c2cncs2)c1NCc1ccc(Cl)s1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one?

The InChIKey is ZXBHPHJDUKNMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3S2/c1-35-11-13-36(14-12-35)18-37-22(21-5-3-4-10-32-21)8-7-20(28(37)39)25-26(41-2)27(33-15-19-6-9-24(30)43-19)38(34-25)29(40)23-16-31-17-42-23/h3-10,16-17,33H,11-15,18H2,1-2H3.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one has a molecular weight of 637.19 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[(4-methylpiperazin-1-yl)methyl]-6-pyridin-2-ylpyridin-2-one is sourced from PubChem (CID 145048429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).