1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

C25H25N7O4S — CID 72722664

About 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 72722664) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 72722664
• Molecular Formula: C25H25N7O4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(O)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C25H25N7O4S/c1-2-26-23(35)31-24-30-19-12-15(11-17(20(19)37-24)18-5-3-4-8-27-18)16-13-28-22(29-14-16)32-9-6-25(36,7-10-32)21(33)34/h3-5,8,11-14,36H,2,6-7,9-10H2,1H3,(H,33,34)(H2,26,30,31,35)
• InChIKey: ZDIKOLMINUXGSX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid (CID 72722664) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(O)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?

The InChIKey is ZDIKOLMINUXGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-2-26-23(35)31-24-30-19-12-15(11-17(20(19)37-24)18-5-3-4-8-27-18)16-13-28-22(29-14-16)32-9-6-25(36,7-10-32)21(33)34/h3-5,8,11-14,36H,2,6-7,9-10H2,1H3,(H,33,34)(H2,26,30,31,35).

What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid?

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 72722664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).