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

C28H31N7O4S — CID 56952620

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

1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 56952620) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 56952620
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3nc(C)ccc3OC)c2s1
• InChI: InChI=1S/C28H31N7O4S/c1-5-29-26(38)34-27-33-20-13-17(12-19(23(20)40-27)22-21(39-4)7-6-16(2)32-22)18-14-30-25(31-15-18)35-10-8-28(3,9-11-35)24(36)37/h6-7,12-15H,5,8-11H2,1-4H3,(H,36,37)(H2,29,33,34,38)
• InChIKey: IYQYDKQIMUJUGT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 142.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 56952620) is 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-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-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3nc(C)ccc3OC)c2s1.

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

The InChIKey is IYQYDKQIMUJUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-5-29-26(38)34-27-33-20-13-17(12-19(23(20)40-27)22-21(39-4)7-6-16(2)32-22)18-14-30-25(31-15-18)35-10-8-28(3,9-11-35)24(36)37/h6-7,12-15H,5,8-11H2,1-4H3,(H,36,37)(H2,29,33,34,38).

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

1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 561.67 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(ethylcarbamoylamino)-7-(3-methoxy-6-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56952620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).