N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide

C22H22N4O4S — CID 60557774

IUPACN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-26-13-5-8-20(26)25-31(28,29)19-11-9-17(10-12-19)23-21(27)14-18-15-30-22(24-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,23,27)/b25-20+
InChIKeyHQFZGTRCUBQUHV-LKUDQCMESA-N
MW438.51 g/mol
LogP3.34
Rot. Bonds6

About N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide

N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide (PubChem CID 60557774) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
PubChem CID60557774
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-26-13-5-8-20(26)25-31(28,29)19-11-9-17(10-12-19)23-21(27)14-18-15-30-22(24-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,23,27)/b25-20+
InChIKeyHQFZGTRCUBQUHV-LKUDQCMESA-N
XLogP3.34
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 55968842
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
2-(1H-indol-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 51956796
N-(4-anilinophenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55457295
N-(4-iodophenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 39427929
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
2-(2-phenyl-1,3-oxazol-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39427955
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
2-[ethyl(methyl)amino]-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-phenylacetamide
CID 56583095
N-(4-ethoxyphenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 34802338

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The IUPAC name of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide (CID 60557774) is N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide.
What is the SMILES notation for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The canonical SMILES for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide is CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2coc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
The InChIKey is HQFZGTRCUBQUHV-LKUDQCMESA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-26-13-5-8-20(26)25-31(28,29)19-11-9-17(10-12-19)23-21(27)14-18-15-30-22(24-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,23,27)/b25-20+.
What are the key properties of N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide?
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide is sourced from PubChem (CID 60557774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).