N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide

C26H22N4O2S — CID 16599200

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide (PubChem CID 16599200) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 16599200
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(c2nc3ccccc3o2)CC1
• InChI: InChI=1S/C26H22N4O2S/c31-24(17-13-15-30(16-14-17)26-29-20-5-1-3-7-22(20)32-26)27-19-11-9-18(10-12-19)25-28-21-6-2-4-8-23(21)33-25/h1-12,17H,13-16H2,(H,27,31)
• InChIKey: PJUZIAJYGGUOSD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 71.26 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	454.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide (CID 16599200) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(c2nc3ccccc3o2)CC1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide?

The InChIKey is PJUZIAJYGGUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-24(17-13-15-30(16-14-17)26-29-20-5-1-3-7-22(20)32-26)27-19-11-9-18(10-12-19)25-28-21-6-2-4-8-23(21)33-25/h1-12,17H,13-16H2,(H,27,31).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide?

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16599200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).