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

C22H25N3O3S — CID 11964834

IUPAC3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)Nc4cccc(SC)c4)CC3)C2)c1
InChIInChI=1S/C22H25N3O3S/c1-27-18-7-3-5-16(13-18)20-15-22(28-24-20)9-11-25(12-10-22)21(26)23-17-6-4-8-19(14-17)29-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,26)
InChIKeyRVQMFSZZTPGNJN-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.61
Rot. Bonds4

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

3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 11964834) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID11964834
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)Nc4cccc(SC)c4)CC3)C2)c1
InChIInChI=1S/C22H25N3O3S/c1-27-18-7-3-5-16(13-18)20-15-22(28-24-20)9-11-25(12-10-22)21(26)23-17-6-4-8-19(14-17)29-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,26)
InChIKeyRVQMFSZZTPGNJN-UHFFFAOYSA-N
XLogP4.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-tert-butylphenyl)-N-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323247
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(3-methylsulfanylphenyl)carbamate
CID 69278100
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-chlorophenyl)carbamate
CID 69277979
3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964911
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylsulfanylphenyl)carbamate
CID 69278132
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
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
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
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 11964834) is 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is COc1cccc(C2=NOC3(CCN(C(=O)Nc4cccc(SC)c4)CC3)C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is RVQMFSZZTPGNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-18-7-3-5-16(13-18)20-15-22(28-24-20)9-11-25(12-10-22)21(26)23-17-6-4-8-19(14-17)29-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,26).
What are the key properties of 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 11964834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).