1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile

C21H22N4S2 — CID 9170807

About 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile

1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile (PubChem CID 9170807) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile
• PubChem CID: 9170807
• Molecular Formula: C21H22N4S2
• Molecular Weight: 394.57 g/mol
• Exact Mass: 394.13
• IUPAC Name: 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile
• SMILES: Cc1cc(C)n(CN2CCC[C@H](c3nc4ccccc4s3)C2)c(=S)c1C#N
• InChI: InChI=1S/C21H22N4S2/c1-14-10-15(2)25(21(26)17(14)11-22)13-24-9-5-6-16(12-24)20-23-18-7-3-4-8-19(18)27-20/h3-4,7-8,10,16H,5-6,9,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: IBQVPGOEYSYEES-INIZCTEOSA-N
• XLogP: 5.15
• TPSA: 44.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile?

The IUPAC name of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile (CID 9170807) is 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile.

What is the SMILES notation for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile?

The canonical SMILES for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile is Cc1cc(C)n(CN2CCC[C@H](c3nc4ccccc4s3)C2)c(=S)c1C#N.

What is the InChIKey of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile?

The InChIKey is IBQVPGOEYSYEES-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-14-10-15(2)25(21(26)17(14)11-22)13-24-9-5-6-16(12-24)20-23-18-7-3-4-8-19(18)27-20/h3-4,7-8,10,16H,5-6,9,12-13H2,1-2H3/t16-/m0/s1.

What are the key properties of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile?

1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile has a molecular weight of 394.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile is sourced from PubChem (CID 9170807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).