N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

C27H35N7O4 — CID 3180824

About N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (PubChem CID 3180824) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
• PubChem CID: 3180824
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)C3CCN(Cc4ccccc4)CC3)n2)o1
• InChI: InChI=1S/C27H35N7O4/c1-20-9-10-24(38-20)27-29-31-34(30-27)19-26(36)33(18-25(35)28-16-23-8-5-15-37-23)22-11-13-32(14-12-22)17-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,28,35)
• InChIKey: WHKDBHKKONBIMA-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (CID 3180824) is N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)C3CCN(Cc4ccccc4)CC3)n2)o1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?

The InChIKey is WHKDBHKKONBIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-20-9-10-24(38-20)27-29-31-34(30-27)19-26(36)33(18-25(35)28-16-23-8-5-15-37-23)22-11-13-32(14-12-22)17-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,28,35).

What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?

N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide has a molecular weight of 521.62 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is sourced from PubChem (CID 3180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).