(2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C31H37N7O4S — CID 98088871

About (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 98088871) has the molecular formula C31H37N7O4S and a molecular weight of 603.75 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 98088871
• Molecular Formula: C31H37N7O4S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.26
• IUPAC Name: (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1
• InChI: InChI=1S/C31H37N7O4S/c1-22-11-12-26(42-22)30-33-35-37(34-30)21-28(39)38(24-13-15-36(16-14-24)20-23-7-3-2-4-8-23)29(27-10-6-18-43-27)31(40)32-19-25-9-5-17-41-25/h2-4,6-8,10-12,18,24-25,29H,5,9,13-17,19-21H2,1H3,(H,32,40)/t25-,29-/m1/s1
• InChIKey: FYPNTCQGIUUMQK-VAVYLYDRSA-N
• XLogP: 3.83
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 98088871) is (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1.

What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is FYPNTCQGIUUMQK-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H37N7O4S/c1-22-11-12-26(42-22)30-33-35-37(34-30)21-28(39)38(24-13-15-36(16-14-24)20-23-7-3-2-4-8-23)29(27-10-6-18-43-27)31(40)32-19-25-9-5-17-41-25/h2-4,6-8,10-12,18,24-25,29H,5,9,13-17,19-21H2,1H3,(H,32,40)/t25-,29-/m1/s1.

What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

(2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 603.75 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-benzylpiperidin-4-yl)-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98088871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).