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

C27H28FN7O4S — CID 66977338

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 66977338) has the molecular formula C27H28FN7O4S and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(3-fluoro-4-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-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 66977338
• Molecular Formula: C27H28FN7O4S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[5-[2-[carbamoyl(ethyl)amino]-7-(3-fluoro-4-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(-c3nccc(OC)c3F)c2s1
• InChI: InChI=1S/C27H28FN7O4S/c1-4-35(24(29)38)26-33-18-12-15(11-17(22(18)40-26)21-20(28)19(39-3)5-8-30-21)16-13-31-25(32-14-16)34-9-6-27(2,7-10-34)23(36)37/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H2,29,38)(H,36,37)
• InChIKey: RNWDRHFKTMXVOL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	4.56
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-(3-fluoro-4-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-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 66977338) is 1-[5-[2-[carbamoyl(ethyl)amino]-7-(3-fluoro-4-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-(3-fluoro-4-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-(3-fluoro-4-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(-c3nccc(OC)c3F)c2s1.

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

The InChIKey is RNWDRHFKTMXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4S/c1-4-35(24(29)38)26-33-18-12-15(11-17(22(18)40-26)21-20(28)19(39-3)5-8-30-21)16-13-31-25(32-14-16)34-9-6-27(2,7-10-34)23(36)37/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H2,29,38)(H,36,37).

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

1-[5-[2-[carbamoyl(ethyl)amino]-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 565.63 g/mol, XLogP of 4.56, 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-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66977338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).