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

C21H23N3O3S — CID 69278100

IUPAC(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate
SMILESCSc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1
InChIInChI=1S/C21H23N3O3S/c1-28-18-9-5-8-17(14-18)22-20(25)26-24-12-10-21(11-13-24)15-19(23-27-21)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyTVXJOOHFSITTEM-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.53
Rot. Bonds4

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

(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate (PubChem CID 69278100) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate
PubChem CID69278100
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate
SMILESCSc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1
InChIInChI=1S/C21H23N3O3S/c1-28-18-9-5-8-17(14-18)22-20(25)26-24-12-10-21(11-13-24)15-19(23-27-21)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyTVXJOOHFSITTEM-UHFFFAOYSA-N
XLogP4.53
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate
CID 69278132
N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(4-fluorophenyl)carbamate
CID 69279384
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
CID 69278817
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(4-methoxyphenyl)carbamate
CID 69279859
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-fluorophenyl)carbamate
CID 69278785
[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 69296624
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 69278103
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764053
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate?
The IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate (CID 69278100) is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate.
What is the SMILES notation for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate?
The canonical SMILES for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate is CSc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccccc2)=NO3)c1.
What is the InChIKey of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate?
The InChIKey is TVXJOOHFSITTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-28-18-9-5-8-17(14-18)22-20(25)26-24-12-10-21(11-13-24)15-19(23-27-21)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,22,25).
What are the key properties of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate?
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate has a molecular weight of 397.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 69278100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).