propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate

C16H22N4O2S — CID 97210106

About propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate

propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 97210106) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 97210106
• Molecular Formula: C16H22N4O2S
• Molecular Weight: 334.45 g/mol
• Exact Mass: 334.15
• IUPAC Name: propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC[C@H](c2nccn2Cc2cscn2)C1
• InChI: InChI=1S/C16H22N4O2S/c1-12(2)22-16(21)20-6-3-4-13(8-20)15-17-5-7-19(15)9-14-10-23-11-18-14/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t13-/m0/s1
• InChIKey: BXBVWTULOVKRNB-ZDUSSCGKSA-N
• XLogP: 3.11
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 97210106) is propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](c2nccn2Cc2cscn2)C1.

What is the InChIKey of propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is BXBVWTULOVKRNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(2)22-16(21)20-6-3-4-13(8-20)15-17-5-7-19(15)9-14-10-23-11-18-14/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t13-/m0/s1.

What are the key properties of propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate?

propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 334.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 97210106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).