2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide

C26H35N3O5S2 — CID 59999038

IUPAC2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide
SMILESCOCC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1cccs1
InChIInChI=1S/C26H35N3O5S2/c1-34-19-24(30)27-22(23-4-3-17-35-23)9-13-28-14-10-26(11-15-28)12-16-29(25(26)31)18-20-5-7-21(8-6-20)36(2,32)33/h3-8,17,22H,9-16,18-19H2,1-2H3,(H,27,30)
InChIKeyGMYSFOAFDGWZIW-UHFFFAOYSA-N
MW533.72 g/mol
LogP2.86
Rot. Bonds10

About 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide

2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide (PubChem CID 59999038) has the molecular formula C26H35N3O5S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide
PubChem CID59999038
Molecular FormulaC26H35N3O5S2
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide
SMILESCOCC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1cccs1
InChIInChI=1S/C26H35N3O5S2/c1-34-19-24(30)27-22(23-4-3-17-35-23)9-13-28-14-10-26(11-15-28)12-16-29(25(26)31)18-20-5-7-21(8-6-20)36(2,32)33/h3-8,17,22H,9-16,18-19H2,1-2H3,(H,27,30)
InChIKeyGMYSFOAFDGWZIW-UHFFFAOYSA-N
XLogP2.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide (CID 59999038) is 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide is COCC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1cccs1.
What is the InChIKey of 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is GMYSFOAFDGWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S2/c1-34-19-24(30)27-22(23-4-3-17-35-23)9-13-28-14-10-26(11-15-28)12-16-29(25(26)31)18-20-5-7-21(8-6-20)36(2,32)33/h3-8,17,22H,9-16,18-19H2,1-2H3,(H,27,30).
What are the key properties of 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide?
2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 533.72 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 59999038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).