N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H25N3O3S — CID 155877056

IUPACN-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NOC3(CCCN(Cc4sccc4C)C3)C2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15-8-11-28-19(15)13-24-10-3-9-21(14-24)12-18(23-27-21)20(25)22-16-4-6-17(26-2)7-5-16/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,25)
InChIKeyZZTVCGXJAMXMJX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.81
Rot. Bonds5

About N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 155877056) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID155877056
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NOC3(CCCN(Cc4sccc4C)C3)C2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15-8-11-28-19(15)13-24-10-3-9-21(14-24)12-18(23-27-21)20(25)22-16-4-6-17(26-2)7-5-16/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,25)
InChIKeyZZTVCGXJAMXMJX-UHFFFAOYSA-N
XLogP3.81
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-9-N-(4-ethylphenyl)-3-N-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490929
N-(4-methoxyphenyl)-9-(4-methylphenyl)sulfonyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131648680
(5R)-9-N-(4-chlorophenyl)-3-N-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97396034
(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491136
(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491073
(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
9-[2-[methyl(propan-2-yl)amino]acetyl]-N-phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131691424
N-(3-chlorophenyl)-9-(2-phenylethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155874709
[3-methyl-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 115882917
(5R)-7-(3-methylthiophene-2-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491420
(5S)-N-(2-methyl-3-pyridinyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491822
3-N-[(4-methylphenyl)methyl]-9-N-phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 134079593

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 155877056) is N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is COc1ccc(NC(=O)C2=NOC3(CCCN(Cc4sccc4C)C3)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is ZZTVCGXJAMXMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-8-11-28-19(15)13-24-10-3-9-21(14-24)12-18(23-27-21)20(25)22-16-4-6-17(26-2)7-5-16/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,25).
What are the key properties of N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 155877056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).