N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C19H25N3O6S — CID 4966335

IUPACN-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C(C)NC(=O)C2N3C(=O)CC3S(=O)(=O)C2(C)C)cc1
InChIInChI=1S/C19H25N3O6S/c1-5-28-13-8-6-12(7-9-13)21-17(24)11(2)20-18(25)16-19(3,4)29(26,27)15-10-14(23)22(15)16/h6-9,11,15-16H,5,10H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyIPJKVPCPFIPMLZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP0.66
Rot. Bonds6

About N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 4966335) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID4966335
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC NameN-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCOc1ccc(NC(=O)C(C)NC(=O)C2N3C(=O)CC3S(=O)(=O)C2(C)C)cc1
InChIInChI=1S/C19H25N3O6S/c1-5-28-13-8-6-12(7-9-13)21-17(24)11(2)20-18(25)16-19(3,4)29(26,27)15-10-14(23)22(15)16/h6-9,11,15-16H,5,10H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyIPJKVPCPFIPMLZ-UHFFFAOYSA-N
XLogP0.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
(3R)-N-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7553377
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 4838260
(2S)-2-amino-N-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]propanamide
CID 131859212
2-(carbamoylamino)-N-[4-(4-ethoxyphenoxy)phenyl]propanamide
CID 18159437
(3R)-N-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 1092696
N-[1-[4-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]benzamide
CID 24636992
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98304505
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 4964269
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177970
(2S)-N-(4-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275461

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 4966335) is N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CCOc1ccc(NC(=O)C(C)NC(=O)C2N3C(=O)CC3S(=O)(=O)C2(C)C)cc1.
What is the InChIKey of N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is IPJKVPCPFIPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-5-28-13-8-6-12(7-9-13)21-17(24)11(2)20-18(25)16-19(3,4)29(26,27)15-10-14(23)22(15)16/h6-9,11,15-16H,5,10H2,1-4H3,(H,20,25)(H,21,24).
What are the key properties of N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 4966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).