(3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C22H24ClN3O2S — CID 92667728

About (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92667728) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 92667728
• Molecular Formula: C22H24ClN3O2S
• Molecular Weight: 429.97 g/mol
• Exact Mass: 429.13
• IUPAC Name: (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: CCOc1ccc2nc(N3CCC[C@H](C(=O)Nc4cc(Cl)ccc4C)C3)sc2c1
• InChI: InChI=1S/C22H24ClN3O2S/c1-3-28-17-8-9-18-20(12-17)29-22(25-18)26-10-4-5-15(13-26)21(27)24-19-11-16(23)7-6-14(19)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,24,27)/t15-/m0/s1
• InChIKey: USDNXRUUVVPOFT-HNNXBMFYSA-N
• XLogP: 5.51
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 92667728) is (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CCOc1ccc2nc(N3CCC[C@H](C(=O)Nc4cc(Cl)ccc4C)C3)sc2c1.

What is the InChIKey of (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is USDNXRUUVVPOFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-3-28-17-8-9-18-20(12-17)29-22(25-18)26-10-4-5-15(13-26)21(27)24-19-11-16(23)7-6-14(19)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,24,27)/t15-/m0/s1.

What are the key properties of (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

(3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92667728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).