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

C25H33N3O4S2 — CID 134534938

IUPAC3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5cccs5)CC4)C(=O)O3)CC2)cc1
InChIInChI=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
InChIKeyMZLBRMJTBKASGX-UHFFFAOYSA-N
MW503.69 g/mol
LogP3.36
Rot. Bonds6

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

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534938) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 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 Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534938
Molecular FormulaC25H33N3O4S2
Molecular Weight503.69 g/mol
Exact Mass503.19
IUPAC Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5cccs5)CC4)C(=O)O3)CC2)cc1
InChIInChI=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
InChIKeyMZLBRMJTBKASGX-UHFFFAOYSA-N
XLogP3.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534938) is 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 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 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(CCC3CC4(CCN(S(=O)(=O)c5cccs5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
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 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 134534938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).