(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C19H20N2O5S — CID 125063514

IUPAC(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccccc2)S3(=O)=O)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-9-8-14(10-17(16)26-2)20-18(22)19-11-13(19)12-21(27(19,23)24)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-,19+/m0/s1
InChIKeyOCTRADQAIXQYKW-ORAYPTAESA-N
MW388.45 g/mol
LogP2.25
Rot. Bonds5

About (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125063514) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID125063514
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccccc2)S3(=O)=O)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-9-8-14(10-17(16)26-2)20-18(22)19-11-13(19)12-21(27(19,23)24)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-,19+/m0/s1
InChIKeyOCTRADQAIXQYKW-ORAYPTAESA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
(5S)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783132
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
N'-(3,4-dimethoxyphenyl)-N-phenyloxamide
CID 44999686
1-(3,4-dimethoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919922
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 100784022
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 24592826
(5S)-N-(4-methoxyphenyl)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carboxamide
CID 100783459
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125063514) is (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is COc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccccc2)S3(=O)=O)cc1OC.
What is the InChIKey of (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is OCTRADQAIXQYKW-ORAYPTAESA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-16-9-8-14(10-17(16)26-2)20-18(22)19-11-13(19)12-21(27(19,23)24)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,20,22)/t13-,19+/m0/s1.
What are the key properties of (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125063514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).