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

C27H29N7O4S — CID 66977466

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 66977466) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-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-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 66977466
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-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(-c3cccc(OC)n3)c2s1
• InChI: InChI=1S/C27H29N7O4S/c1-4-34(24(28)37)26-32-20-13-16(12-18(22(20)39-26)19-6-5-7-21(31-19)38-3)17-14-29-25(30-15-17)33-10-8-27(2,9-11-33)23(35)36/h5-7,12-15H,4,8-11H2,1-3H3,(H2,28,37)(H,35,36)
• InChIKey: VVSJAHAEALGUFL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-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-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 66977466) is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-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-methoxy-2-pyridinyl)-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-methoxy-2-pyridinyl)-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(-c3cccc(OC)n3)c2s1.

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

The InChIKey is VVSJAHAEALGUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-4-34(24(28)37)26-32-20-13-16(12-18(22(20)39-26)19-6-5-7-21(31-19)38-3)17-14-29-25(30-15-17)33-10-8-27(2,9-11-33)23(35)36/h5-7,12-15H,4,8-11H2,1-3H3,(H2,28,37)(H,35,36).

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 547.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66977466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).