5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C17H16N4OS — CID 51699743

About 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 51699743) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• PubChem CID: 51699743
• Molecular Formula: C17H16N4OS
• Molecular Weight: 324.41 g/mol
• Exact Mass: 324.10
• IUPAC Name: 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
• SMILES: Cc1nc(C#N)c(N2CCC[C@H](c3nc4ccccc4s3)C2)o1
• InChI: InChI=1S/C17H16N4OS/c1-11-19-14(9-18)17(22-11)21-8-4-5-12(10-21)16-20-13-6-2-3-7-15(13)23-16/h2-3,6-7,12H,4-5,8,10H2,1H3/t12-/m0/s1
• InChIKey: VFBHEFQBTSNMTM-LBPRGKRZSA-N
• XLogP: 3.85
• TPSA: 65.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.41
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 51699743) is 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCC[C@H](c3nc4ccccc4s3)C2)o1.

What is the InChIKey of 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

The InChIKey is VFBHEFQBTSNMTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-19-14(9-18)17(22-11)21-8-4-5-12(10-21)16-20-13-6-2-3-7-15(13)23-16/h2-3,6-7,12H,4-5,8,10H2,1H3/t12-/m0/s1.

What are the key properties of 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?

5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).