3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile

C20H19N5OS — CID 97275163

About 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile

3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 97275163) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile
• PubChem CID: 97275163
• Molecular Formula: C20H19N5OS
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.13
• IUPAC Name: 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile
• SMILES: N#Cc1cccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1
• InChI: InChI=1S/C20H19N5OS/c21-10-15-3-1-4-16(9-15)20(26)25-7-2-5-17(11-25)19-22-6-8-24(19)12-18-13-27-14-23-18/h1,3-4,6,8-9,13-14,17H,2,5,7,11-12H2/t17-/m1/s1
• InChIKey: PHYXTXPPYFDANP-QGZVFWFLSA-N
• XLogP: 3.28
• TPSA: 74.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile?

The IUPAC name of 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile (CID 97275163) is 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile?

The canonical SMILES for 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1.

What is the InChIKey of 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile?

The InChIKey is PHYXTXPPYFDANP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-10-15-3-1-4-16(9-15)20(26)25-7-2-5-17(11-25)19-22-6-8-24(19)12-18-13-27-14-23-18/h1,3-4,6,8-9,13-14,17H,2,5,7,11-12H2/t17-/m1/s1.

What are the key properties of 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile?

3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97275163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).