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

C22H25N3O3S — CID 69278817

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C)cc2)=NO3)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-3-5-17(6-4-16)20-15-22(28-24-20)11-13-25(14-12-22)27-21(26)23-18-7-9-19(29-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyZYYHPCQRLSVSQG-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.84
Rot. Bonds4

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

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 69278817) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID69278817
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C)cc2)=NO3)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-3-5-17(6-4-16)20-15-22(28-24-20)11-13-25(14-12-22)27-21(26)23-18-7-9-19(29-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyZYYHPCQRLSVSQG-UHFFFAOYSA-N
XLogP4.84
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate (CID 69278817) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C)cc2)=NO3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is ZYYHPCQRLSVSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-3-5-17(6-4-16)20-15-22(28-24-20)11-13-25(14-12-22)27-21(26)23-18-7-9-19(29-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,23,26).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 411.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 69278817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).