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

C19H20N2O4S — CID 100782003

IUPAC(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccccc2)S3(=O)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-25-17-10-8-15(9-11-17)20-18(22)19-12-14(19)13-21(26(19,23)24)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,20,22)/t14-,19-/m1/s1
InChIKeyPQBIQASOUWCZON-AUUYWEPGSA-N
MW372.45 g/mol
LogP2.63
Rot. Bonds5

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

(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 100782003) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID100782003
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccccc2)S3(=O)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-25-17-10-8-15(9-11-17)20-18(22)19-12-14(19)13-21(26(19,23)24)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,20,22)/t14-,19-/m1/s1
InChIKeyPQBIQASOUWCZON-AUUYWEPGSA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782089
ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782148
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
ethyl 2-[4-[[(5S)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carbonyl]amino]phenoxy]acetate
CID 100783577
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063176
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(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-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 100782003) is (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccccc2)S3(=O)=O)cc1.
What is the InChIKey of (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is PQBIQASOUWCZON-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-25-17-10-8-15(9-11-17)20-18(22)19-12-14(19)13-21(26(19,23)24)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H,20,22)/t14-,19-/m1/s1.
What are the key properties of (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 100782003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).