2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one

C25H29ClN2O3S — CID 3727010

About 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one

2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 3727010) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
• PubChem CID: 3727010
• Molecular Formula: C25H29ClN2O3S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
• SMILES: CC(C)(Oc1ccccc1Cl)C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
• InChI: InChI=1S/C25H29ClN2O3S/c1-24(2,31-21-6-4-3-5-20(21)26)23(30)28-15-12-25(18-28)10-13-27(14-11-25)22(29)8-7-19-9-16-32-17-19/h3-9,16-17H,10-15,18H2,1-2H3
• InChIKey: XSNQKUPWWYZTMY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?

The IUPAC name of 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 3727010) is 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one.

What is the SMILES notation for 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?

The canonical SMILES for 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one is CC(C)(Oc1ccccc1Cl)C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.

What is the InChIKey of 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?

The InChIKey is XSNQKUPWWYZTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-24(2,31-21-6-4-3-5-20(21)26)23(30)28-15-12-25(18-28)10-13-27(14-11-25)22(29)8-7-19-9-16-32-17-19/h3-9,16-17H,10-15,18H2,1-2H3.

What are the key properties of 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?

2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 473.04 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 3727010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).