1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

C27H31N3O3S — CID 55870785

About 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 55870785) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
• PubChem CID: 55870785
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
• SMILES: O=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCCC2c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C27H31N3O3S/c31-25(15-19-33-21-8-2-1-3-9-21)29-17-13-20(14-18-29)27(32)30-16-7-6-11-23(30)26-28-22-10-4-5-12-24(22)34-26/h1-5,8-10,12,20,23H,6-7,11,13-19H2
• InChIKey: AZFUOTXYXPJXIR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?

The IUPAC name of 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (CID 55870785) is 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.

What is the SMILES notation for 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?

The canonical SMILES for 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCCC2c2nc3ccccc3s2)CC1.

What is the InChIKey of 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?

The InChIKey is AZFUOTXYXPJXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-25(15-19-33-21-8-2-1-3-9-21)29-17-13-20(14-18-29)27(32)30-16-7-6-11-23(30)26-28-22-10-4-5-12-24(22)34-26/h1-5,8-10,12,20,23H,6-7,11,13-19H2.

What are the key properties of 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?

1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 477.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 55870785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).