N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C22H32N4O2S — CID 156601314

About N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 156601314) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 156601314
• Molecular Formula: C22H32N4O2S
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.22
• IUPAC Name: N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: COc1ccc2nc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)sc2c1
• InChI: InChI=1S/C22H32N4O2S/c1-28-18-8-9-19-20(15-18)29-22(24-19)26-13-6-7-17(16-26)21(27)23-10-14-25-11-4-2-3-5-12-25/h8-9,15,17H,2-7,10-14,16H2,1H3,(H,23,27)
• InChIKey: ATTNRWMBBGHRJU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 156601314) is N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1ccc2nc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)sc2c1.

What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is ATTNRWMBBGHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-28-18-8-9-19-20(15-18)29-22(24-19)26-13-6-7-17(16-26)21(27)23-10-14-25-11-4-2-3-5-12-25/h8-9,15,17H,2-7,10-14,16H2,1H3,(H,23,27).

What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 156601314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).