(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C25H33N3O4S2 — CID 151156953

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

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 151156953) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 151156953
• Molecular Formula: C25H33N3O4S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.19
• IUPAC Name: (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)c5cccs5)CC4)C(=O)O3)CC2)cc1
• InChI: InChI=1S/C25H33N3O4S2/c1-20-4-6-21(7-5-20)27-16-14-26(15-17-27)11-8-22-19-25(24(29)32-22)9-12-28(13-10-25)34(30,31)23-3-2-18-33-23/h2-7,18,22H,8-17,19H2,1H3/t22-/m0/s1
• InChIKey: MZLBRMJTBKASGX-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 70.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 151156953) is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

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

The canonical SMILES for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)c5cccs5)CC4)C(=O)O3)CC2)cc1.

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

The InChIKey is MZLBRMJTBKASGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-20-4-6-21(7-5-20)27-16-14-26(15-17-27)11-8-22-19-25(24(29)32-22)9-12-28(13-10-25)34(30,31)23-3-2-18-33-23/h2-7,18,22H,8-17,19H2,1H3/t22-/m0/s1.

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

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 503.69 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 151156953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).