N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide

C17H20N2O3S — CID 3006705

IUPACN-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
SMILESC=C1C(NC(=O)COc2ccccc2)C2SC(C)(C)C(C=O)N12
InChIInChI=1S/C17H20N2O3S/c1-11-15(16-19(11)13(9-20)17(2,3)23-16)18-14(21)10-22-12-7-5-4-6-8-12/h4-9,13,15-16H,1,10H2,2-3H3,(H,18,21)
InChIKeyJBCFXGJYKCSCTD-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.80
Rot. Bonds5

About N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide

N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide (PubChem CID 3006705) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
PubChem CID3006705
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
SMILESC=C1C(NC(=O)COc2ccccc2)C2SC(C)(C)C(C=O)N12
InChIInChI=1S/C17H20N2O3S/c1-11-15(16-19(11)13(9-20)17(2,3)23-16)18-14(21)10-22-12-7-5-4-6-8-12/h4-9,13,15-16H,1,10H2,2-3H3,(H,18,21)
InChIKeyJBCFXGJYKCSCTD-UHFFFAOYSA-N
XLogP1.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
(2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70555005
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88840220
N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 56998216
(2S,5R,6S)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13051369
(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56606498
[(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90148163

Frequently Asked Questions

What is the IUPAC name of N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide?
The IUPAC name of N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide (CID 3006705) is N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide?
The canonical SMILES for N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide is C=C1C(NC(=O)COc2ccccc2)C2SC(C)(C)C(C=O)N12.
What is the InChIKey of N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide?
The InChIKey is JBCFXGJYKCSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-15(16-19(11)13(9-20)17(2,3)23-16)18-14(21)10-22-12-7-5-4-6-8-12/h4-9,13,15-16H,1,10H2,2-3H3,(H,18,21).
What are the key properties of N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide?
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide has a molecular weight of 332.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide is sourced from PubChem (CID 3006705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).