O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate

C22H25N3O4S — CID 90933555

IUPACO-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate
SMILESCOc1cccc(NC(=S)ON2CCC3(C=C(c4cccc(OC)c4)NO3)CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-26-18-7-3-5-16(13-18)20-15-22(29-24-20)9-11-25(12-10-22)28-21(30)23-17-6-4-8-19(14-17)27-2/h3-8,13-15,24H,9-12H2,1-2H3,(H,23,30)
InChIKeySPHXUBYSRMLFGT-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.74
Rot. Bonds5

About O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate

O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate (PubChem CID 90933555) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate
PubChem CID90933555
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameO-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate
SMILESCOc1cccc(NC(=S)ON2CCC3(C=C(c4cccc(OC)c4)NO3)CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-26-18-7-3-5-16(13-18)20-15-22(29-24-20)9-11-25(12-10-22)28-21(30)23-17-6-4-8-19(14-17)27-2/h3-8,13-15,24H,9-12H2,1-2H3,(H,23,30)
InChIKeySPHXUBYSRMLFGT-UHFFFAOYSA-N
XLogP3.74
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90850502
3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91347677
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 91148342
N-(2-ethylphenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90892410
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91209047
3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
CID 91343337
N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90899822
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-chlorophenyl)carbamate
CID 69277979
N-(3-methoxyphenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304682
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820
N-(3-methoxyphenyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxamide
CID 135094445
N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453

Frequently Asked Questions

What is the IUPAC name of O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate?
The IUPAC name of O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate (CID 90933555) is O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate.
What is the SMILES notation for O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate?
The canonical SMILES for O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate is COc1cccc(NC(=S)ON2CCC3(C=C(c4cccc(OC)c4)NO3)CC2)c1.
What is the InChIKey of O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate?
The InChIKey is SPHXUBYSRMLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-26-18-7-3-5-16(13-18)20-15-22(29-24-20)9-11-25(12-10-22)28-21(30)23-17-6-4-8-19(14-17)27-2/h3-8,13-15,24H,9-12H2,1-2H3,(H,23,30).
What are the key properties of O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate?
O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate has a molecular weight of 427.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate is sourced from PubChem (CID 90933555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).