3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C25H35N5O4S — CID 134523927

About 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134523927) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 134523927
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5cnn(C)c5)CC4)C(=O)O3)CC2)cc1
• InChI: InChI=1S/C25H35N5O4S/c1-20-3-5-21(6-4-20)29-15-13-28(14-16-29)10-7-22-17-25(24(31)34-22)8-11-30(12-9-25)35(32,33)23-18-26-27(2)19-23/h3-6,18-19,22H,7-17H2,1-2H3
• InChIKey: VJBPXHGLMVAHSC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134523927) is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5cnn(C)c5)CC4)C(=O)O3)CC2)cc1.

What is the InChIKey of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is VJBPXHGLMVAHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-20-3-5-21(6-4-20)29-15-13-28(14-16-29)10-7-22-17-25(24(31)34-22)8-11-30(12-9-25)35(32,33)23-18-26-27(2)19-23/h3-6,18-19,22H,7-17H2,1-2H3.

What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 501.65 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).