3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

C21H23N3O2S — CID 87782087

IUPAC3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-25-18-9-5-6-16(14-18)19-15-21(26-23-19)10-12-24(13-11-21)20(27)22-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,27)
InChIKeyHYDKZAWUSVLYMT-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.05
Rot. Bonds3

About 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide

3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87782087) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87782087
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)c1
InChIInChI=1S/C21H23N3O2S/c1-25-18-9-5-6-16(14-18)19-15-21(26-23-19)10-12-24(13-11-21)20(27)22-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,27)
InChIKeyHYDKZAWUSVLYMT-UHFFFAOYSA-N
XLogP4.05
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684782
3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323247
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-chlorophenyl)carbamate
CID 69277979
7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108782006
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
CID 173159248
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(4-methoxyphenyl)carbamate
CID 69279859
5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108780314
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87781852
N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87782087) is 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is COc1cccc(C2=NOC3(CCN(C(=S)Nc4ccccc4)CC3)C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is HYDKZAWUSVLYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-25-18-9-5-6-16(14-18)19-15-21(26-23-19)10-12-24(13-11-21)20(27)22-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,27).
What are the key properties of 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is sourced from PubChem (CID 87782087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).