1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid

C27H27N7O4S — CID 66977302

About 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid

1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 66977302) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 66977302
• Molecular Formula: C27H27N7O4S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCN(C(N)=O)c1nc2cc(-c3cnc(C(=O)N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C27H27N7O4S/c1-3-34(25(28)38)26-32-20-13-16(12-18(21(20)39-26)19-6-4-5-9-29-19)17-14-30-22(31-15-17)23(35)33-10-7-27(2,8-11-33)24(36)37/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H2,28,38)(H,36,37)
• InChIKey: XQEUKROALQSVJN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 155.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid (CID 66977302) is 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid is CCN(C(N)=O)c1nc2cc(-c3cnc(C(=O)N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is XQEUKROALQSVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-3-34(25(28)38)26-32-20-13-16(12-18(21(20)39-26)19-6-4-5-9-29-19)17-14-30-22(31-15-17)23(35)33-10-7-27(2,8-11-33)24(36)37/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H2,28,38)(H,36,37).

What are the key properties of 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid?

1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 545.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidine-2-carbonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66977302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).