1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C24H31N5O2S — CID 26132372

About 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 26132372) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 26132372
• Molecular Formula: C24H31N5O2S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.22
• IUPAC Name: 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)n2)C1
• InChI: InChI=1S/C24H31N5O2S/c1-16-11-17(2)13-28(12-16)14-19-15-32-23(25-19)27-22(30)18-7-9-29(10-8-18)24-26-20-5-3-4-6-21(20)31-24/h3-6,15-18H,7-14H2,1-2H3,(H,25,27,30)/t16-,17+
• InChIKey: DSKBECRHPYNPKR-CALCHBBNSA-N
• XLogP: 4.62
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 26132372) is 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)n2)C1.

What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is DSKBECRHPYNPKR-CALCHBBNSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-16-11-17(2)13-28(12-16)14-19-15-32-23(25-19)27-22(30)18-7-9-29(10-8-18)24-26-20-5-3-4-6-21(20)31-24/h3-6,15-18H,7-14H2,1-2H3,(H,25,27,30)/t16-,17+.

What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 26132372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).