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

C27H29N7O3S — CID 66977104

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 66977104) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-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-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 66977104
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-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(-c3ccc(C)cn3)c2s1
• InChI: InChI=1S/C27H29N7O3S/c1-4-34(24(28)37)26-32-21-12-17(11-19(22(21)38-26)20-6-5-16(2)13-29-20)18-14-30-25(31-15-18)33-9-7-27(3,8-10-33)23(35)36/h5-6,11-15H,4,7-10H2,1-3H3,(H2,28,37)(H,35,36)
• InChIKey: KVXRGFQERIVSFP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.72
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-(5-methyl-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-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 66977104) is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-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-(5-methyl-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-(5-methyl-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(-c3ccc(C)cn3)c2s1.

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

The InChIKey is KVXRGFQERIVSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-4-34(24(28)37)26-32-21-12-17(11-19(22(21)38-26)20-6-5-16(2)13-29-20)18-14-30-25(31-15-18)33-9-7-27(3,8-10-33)23(35)36/h5-6,11-15H,4,7-10H2,1-3H3,(H2,28,37)(H,35,36).

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 4.72, 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-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66977104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).