[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone

C27H25N3O4S — CID 4984034

About [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone

[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone (PubChem CID 4984034) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
• PubChem CID: 4984034
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
• SMILES: O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H25N3O4S/c31-25(22-11-9-21(10-12-22)20-5-2-1-3-6-20)28-15-13-27(14-16-28)29(17-18-35-27)26(32)23-7-4-8-24(19-23)30(33)34/h1-12,19H,13-18H2
• InChIKey: HXVUPISYBFSAHI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone (CID 4984034) is [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone?

The InChIKey is HXVUPISYBFSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c31-25(22-11-9-21(10-12-22)20-5-2-1-3-6-20)28-15-13-27(14-16-28)29(17-18-35-27)26(32)23-7-4-8-24(19-23)30(33)34/h1-12,19H,13-18H2.

What are the key properties of [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone?

[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone has a molecular weight of 487.58 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 4984034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).