(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C20H22N2O4S — CID 125063523

IUPAC(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)c(C)c1
InChIInChI=1S/C20H22N2O4S/c1-14-10-17(26-2)8-9-18(14)21-19(23)20-11-16(20)13-22(27(20,24)25)12-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1
InChIKeyOMQMNJAFFVPXGC-JXFKEZNVSA-N
MW386.47 g/mol
LogP2.55
Rot. Bonds5

About (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125063523) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID125063523
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)c(C)c1
InChIInChI=1S/C20H22N2O4S/c1-14-10-17(26-2)8-9-18(14)21-19(23)20-11-16(20)13-22(27(20,24)25)12-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1
InChIKeyOMQMNJAFFVPXGC-JXFKEZNVSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(1R,5R)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783392
(1R,5R)-N-(4-methoxy-2-methylphenyl)-3-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782487
(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide
CID 100783965
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098
N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341958
4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 3661659
(5R)-2-(2,6-dimethylphenyl)-N-(4-methoxy-2-methylphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783240
(5S)-N-(4-methoxy-2-methylphenyl)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783644
N-(4-methoxy-2-methylphenyl)-2,2,3-triphenylpropanamide
CID 100781820
2-anilino-N-(4-methoxy-2-methylphenyl)acetamide
CID 62871353
2-methoxy-N-(4-methoxy-2-methylphenyl)acetamide
CID 62948733

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125063523) is (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)c(C)c1.
What is the InChIKey of (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is OMQMNJAFFVPXGC-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-10-17(26-2)8-9-18(14)21-19(23)20-11-16(20)13-22(27(20,24)25)12-15-6-4-3-5-7-15/h3-10,16H,11-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).