[4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone

C25H32N4O4S2 — CID 10229611

About [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone

[4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone (PubChem CID 10229611) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone.

Molecular Properties

• Compound Name: [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone
• PubChem CID: 10229611
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone
• SMILES: O=C(C1=NOC2(CCN(S(=O)(=O)c3cccs3)CC2)C1)N1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C25H32N4O4S2/c30-24(28-17-15-27(16-18-28)12-4-8-21-6-2-1-3-7-21)22-20-25(33-26-22)10-13-29(14-11-25)35(31,32)23-9-5-19-34-23/h1-3,5-7,9,19H,4,8,10-18,20H2
• InChIKey: JRMWVXYUINGGCV-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone?

The IUPAC name of [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone (CID 10229611) is [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone.

What is the SMILES notation for [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone?

The canonical SMILES for [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone is O=C(C1=NOC2(CCN(S(=O)(=O)c3cccs3)CC2)C1)N1CCN(CCCc2ccccc2)CC1.

What is the InChIKey of [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone?

The InChIKey is JRMWVXYUINGGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c30-24(28-17-15-27(16-18-28)12-4-8-21-6-2-1-3-7-21)22-20-25(33-26-22)10-13-29(14-11-25)35(31,32)23-9-5-19-34-23/h1-3,5-7,9,19H,4,8,10-18,20H2.

What are the key properties of [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone?

[4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone has a molecular weight of 516.69 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-phenylpropyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone is sourced from PubChem (CID 10229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).