1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C29H34N8O5S — CID 66977209

About 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 66977209) has the molecular formula C29H34N8O5S and a molecular weight of 606.71 g/mol. Its IUPAC name is 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 66977209
• Molecular Formula: C29H34N8O5S
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.24
• IUPAC Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCN(C(N)=O)c1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3cc(OCCOC)nc(C)n3)c2s1
• InChI: InChI=1S/C29H34N8O5S/c1-5-37(26(30)40)28-35-22-13-18(19-15-31-27(32-16-19)36-8-6-29(3,7-9-36)25(38)39)12-20(24(22)43-28)21-14-23(34-17(2)33-21)42-11-10-41-4/h12-16H,5-11H2,1-4H3,(H2,30,40)(H,38,39)
• InChIKey: HYBXNKCNGQATGC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 66977209) is 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is CCN(C(N)=O)c1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3cc(OCCOC)nc(C)n3)c2s1.

What is the InChIKey of 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is HYBXNKCNGQATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O5S/c1-5-37(26(30)40)28-35-22-13-18(19-15-31-27(32-16-19)36-8-6-29(3,7-9-36)25(38)39)12-20(24(22)43-28)21-14-23(34-17(2)33-21)42-11-10-41-4/h12-16H,5-11H2,1-4H3,(H2,30,40)(H,38,39).

What are the key properties of 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 606.71 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66977209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).