methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate

C28H31N5O5S — CID 155348272

About methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate

methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate (PubChem CID 155348272) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate
• PubChem CID: 155348272
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Cn2c(=O)sc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccc32)nc1
• InChI: InChI=1S/C28H31N5O5S/c1-28(2,3)38-26(35)31-11-9-22(10-12-31)33-16-20(15-30-33)18-6-8-23-24(13-18)39-27(36)32(23)17-21-7-5-19(14-29-21)25(34)37-4/h5-8,13-16,22H,9-12,17H2,1-4H3
• InChIKey: RCOGFUUTNXZMOY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate (CID 155348272) is methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2c(=O)sc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccc32)nc1.

What is the InChIKey of methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate?

The InChIKey is RCOGFUUTNXZMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-28(2,3)38-26(35)31-11-9-22(10-12-31)33-16-20(15-30-33)18-6-8-23-24(13-18)39-27(36)32(23)17-21-7-5-19(14-29-21)25(34)37-4/h5-8,13-16,22H,9-12,17H2,1-4H3.

What are the key properties of methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate?

methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 155348272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).