6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C29H30N4OS — CID 45218975

About 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45218975) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45218975
• Molecular Formula: C29H30N4OS
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.21
• IUPAC Name: 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: O=C(NCc1cccs1)C1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2
• InChI: InChI=1S/C29H30N4OS/c34-28(30-19-25-12-7-17-35-25)26-18-29(26)13-15-32(16-14-29)20-23-21-33(24-10-5-2-6-11-24)31-27(23)22-8-3-1-4-9-22/h1-12,17,21,26H,13-16,18-20H2,(H,30,34)
• InChIKey: JYGVRUBRKBUIQD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45218975) is 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1cccs1)C1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2.

What is the InChIKey of 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is JYGVRUBRKBUIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c34-28(30-19-25-12-7-17-35-25)26-18-29(26)13-15-32(16-14-29)20-23-21-33(24-10-5-2-6-11-24)31-27(23)22-8-3-1-4-9-22/h1-12,17,21,26H,13-16,18-20H2,(H,30,34).

What are the key properties of 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45218975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).