3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C21H22ClN3O2S — CID 11964911

IUPAC3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-28-18-8-6-17(7-9-18)23-20(26)25-12-10-21(11-13-25)14-19(24-27-21)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeySXUNLDVDIATUMQ-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.25
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 11964911) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID11964911
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-28-18-8-6-17(7-9-18)23-20(26)25-12-10-21(11-13-25)14-19(24-27-21)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeySXUNLDVDIATUMQ-UHFFFAOYSA-N
XLogP5.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69321852
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
CID 69278817
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69278509
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318732
5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
CID 144649404
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69321279
3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69317695
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-fluorophenyl)carbamate
CID 69278785
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843792

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 11964911) is 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is CSc1ccc(NC(=O)N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is SXUNLDVDIATUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-28-18-8-6-17(7-9-18)23-20(26)25-12-10-21(11-13-25)14-19(24-27-21)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3,(H,23,26).
What are the key properties of 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 11964911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).