(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide

C22H32N4O3 — CID 97131841

About (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide

(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide (PubChem CID 97131841) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• PubChem CID: 97131841
• Molecular Formula: C22H32N4O3
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.25
• IUPAC Name: (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• SMILES: CC(C)(CO)NC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1
• InChI: InChI=1S/C22H32N4O3/c1-22(2,15-27)24-20(28)16-6-5-11-26(14-16)17-9-12-25(13-10-17)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17,27H,5-6,9-15H2,1-2H3,(H,24,28)/t16-/m1/s1
• InChIKey: UHKSJVHXAGEEBQ-MRXNPFEDSA-N
• XLogP: 2.40
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide (CID 97131841) is (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide is CC(C)(CO)NC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1.

What is the InChIKey of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide?

The InChIKey is UHKSJVHXAGEEBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2,15-27)24-20(28)16-6-5-11-26(14-16)17-9-12-25(13-10-17)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17,27H,5-6,9-15H2,1-2H3,(H,24,28)/t16-/m1/s1.

What are the key properties of (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide?

(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97131841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).