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

C20H20N4O2S — CID 24753670

IUPAC4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCNC(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C20H20N4O2S/c1-23-20(26)18(22)12-4-6-13(7-5-12)19(25)24-16-11-14(8-9-15(16)21)17-3-2-10-27-17/h2-11,18H,21-22H2,1H3,(H,23,26)(H,24,25)
InChIKeyKSYNOJACPRVMJG-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.00
Rot. Bonds5

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

4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (PubChem CID 24753670) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
PubChem CID24753670
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCNC(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C20H20N4O2S/c1-23-20(26)18(22)12-4-6-13(7-5-12)19(25)24-16-11-14(8-9-15(16)21)17-3-2-10-27-17/h2-11,18H,21-22H2,1H3,(H,23,26)(H,24,25)
InChIKeyKSYNOJACPRVMJG-UHFFFAOYSA-N
XLogP3.00
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Verosudil
CID 66906051
HDAC inhibitor, Compound 1
CID 6918878
N-hydroxy-4-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 16661454
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 90
CID 156907331
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (CID 24753670) is 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is CNC(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is KSYNOJACPRVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-23-20(26)18(22)12-4-6-13(7-5-12)19(25)24-16-11-14(8-9-15(16)21)17-3-2-10-27-17/h2-11,18H,21-22H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 24753670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).