1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C29H32N6O4S — CID 158434854

About 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 158434854) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 158434854
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCNC(=O)Cc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3cc(OCC)ccn3)c2s1
• InChI: InChI=1S/C29H32N6O4S/c1-4-30-24(36)15-25-34-23-13-18(12-21(26(23)40-25)22-14-20(39-5-2)6-9-31-22)19-16-32-28(33-17-19)35-10-7-29(3,8-11-35)27(37)38/h6,9,12-14,16-17H,4-5,7-8,10-11,15H2,1-3H3,(H,30,36)(H,37,38)
• InChIKey: HCCHBTWBLSDGQY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 130.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 158434854) is 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is CCNC(=O)Cc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3cc(OCC)ccn3)c2s1.

What is the InChIKey of 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is HCCHBTWBLSDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-4-30-24(36)15-25-34-23-13-18(12-21(26(23)40-25)22-14-20(39-5-2)6-9-31-22)19-16-32-28(33-17-19)35-10-7-29(3,8-11-35)27(37)38/h6,9,12-14,16-17H,4-5,7-8,10-11,15H2,1-3H3,(H,30,36)(H,37,38).

What are the key properties of 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?

1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(4-ethoxy-2-pyridinyl)-2-[2-(ethylamino)-2-oxoethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158434854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).