N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide

C25H21N5OS — CID 30135877

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 30135877) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
• PubChem CID: 30135877
• Molecular Formula: C25H21N5OS
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)nc1
• InChI: InChI=1S/C25H21N5OS/c26-15-17-8-9-23(27-16-17)30-12-10-18(11-13-30)24(31)28-20-5-3-4-19(14-20)25-29-21-6-1-2-7-22(21)32-25/h1-9,14,16,18H,10-13H2,(H,28,31)
• InChIKey: ATKJUZJYRHLIMD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide (CID 30135877) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)nc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?

The InChIKey is ATKJUZJYRHLIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c26-15-17-8-9-23(27-16-17)30-12-10-18(11-13-30)24(31)28-20-5-3-4-19(14-20)25-29-21-6-1-2-7-22(21)32-25/h1-9,14,16,18H,10-13H2,(H,28,31).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 30135877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).