[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate

C25H31N3O3S — CID 69278132

About [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate (PubChem CID 69278132) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate
• PubChem CID: 69278132
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate
• SMILES: CSc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(C)(C)C)cc2)=NO3)c1
• InChI: InChI=1S/C25H31N3O3S/c1-24(2,3)19-10-8-18(9-11-19)22-17-25(31-27-22)12-14-28(15-13-25)30-23(29)26-20-6-5-7-21(16-20)32-4/h5-11,16H,12-15,17H2,1-4H3,(H,26,29)
• InChIKey: YTPUXXVIXGPBLY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate?

The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate (CID 69278132) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate?

The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate is CSc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(C)(C)C)cc2)=NO3)c1.

What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate?

The InChIKey is YTPUXXVIXGPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-24(2,3)19-10-8-18(9-11-19)22-17-25(31-27-22)12-14-28(15-13-25)30-23(29)26-20-6-5-7-21(16-20)32-4/h5-11,16H,12-15,17H2,1-4H3,(H,26,29).

What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate?

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate has a molecular weight of 453.61 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 69278132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).