4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

C22H22N4O3S — CID 24753949

IUPAC4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCNC(=O)C(NC(C)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H22N4O3S/c1-13(27)25-20(22(29)24-2)14-5-7-15(8-6-14)21(28)26-18-12-16(9-10-17(18)23)19-4-3-11-30-19/h3-12,20H,23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyZCQRRDZFNYRKOW-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.17
Rot. Bonds6

About 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (PubChem CID 24753949) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
PubChem CID24753949
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCNC(=O)C(NC(C)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C22H22N4O3S/c1-13(27)25-20(22(29)24-2)14-5-7-15(8-6-14)21(28)26-18-12-16(9-10-17(18)23)19-4-3-11-30-19/h3-12,20H,23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyZCQRRDZFNYRKOW-UHFFFAOYSA-N
XLogP3.17
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (CID 24753949) is 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is CNC(=O)C(NC(C)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is ZCQRRDZFNYRKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(27)25-20(22(29)24-2)14-5-7-15(8-6-14)21(28)26-18-12-16(9-10-17(18)23)19-4-3-11-30-19/h3-12,20H,23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 422.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 24753949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).