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

C25H33N3O5S2 — CID 59998974

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

methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate (PubChem CID 59998974) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate
• PubChem CID: 59998974
• Molecular Formula: C25H33N3O5S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.19
• IUPAC Name: methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate
• SMILES: COC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1cccs1
• InChI: InChI=1S/C25H33N3O5S2/c1-33-24(30)26-21(22-4-3-17-34-22)9-13-27-14-10-25(11-15-27)12-16-28(23(25)29)18-19-5-7-20(8-6-19)35(2,31)32/h3-8,17,21H,9-16,18H2,1-2H3,(H,26,30)
• InChIKey: GXNRXBRXIZSQAY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate?

The IUPAC name of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate (CID 59998974) is methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate.

What is the SMILES notation for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate?

The canonical SMILES for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate is COC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1cccs1.

What is the InChIKey of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate?

The InChIKey is GXNRXBRXIZSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-33-24(30)26-21(22-4-3-17-34-22)9-13-27-14-10-25(11-15-27)12-16-28(23(25)29)18-19-5-7-20(8-6-19)35(2,31)32/h3-8,17,21H,9-16,18H2,1-2H3,(H,26,30).

What are the key properties of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate?

methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 59998974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).