N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide

C25H23N5O2S — CID 87111156

About N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide

N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide (PubChem CID 87111156) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
• PubChem CID: 87111156
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
• SMILES: COc1ccc(-c2ccc3nc(NC(=O)N4CCC(=Cc5ccccn5)CC4)sc3c2)cn1
• InChI: InChI=1S/C25H23N5O2S/c1-32-23-8-6-19(16-27-23)18-5-7-21-22(15-18)33-24(28-21)29-25(31)30-12-9-17(10-13-30)14-20-4-2-3-11-26-20/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,28,29,31)
• InChIKey: QOFQIEGHTUERNV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?

The IUPAC name of N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide (CID 87111156) is N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide.

What is the SMILES notation for N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?

The canonical SMILES for N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide is COc1ccc(-c2ccc3nc(NC(=O)N4CCC(=Cc5ccccn5)CC4)sc3c2)cn1.

What is the InChIKey of N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?

The InChIKey is QOFQIEGHTUERNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-32-23-8-6-19(16-27-23)18-5-7-21-22(15-18)33-24(28-21)29-25(31)30-12-9-17(10-13-30)14-20-4-2-3-11-26-20/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,28,29,31).

What are the key properties of N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide?

N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide is sourced from PubChem (CID 87111156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).