N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide

C22H20N4O2S — CID 88584048

IUPACN-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide
SMILESCC(C=O)Nc1sc(Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1C#N
InChIInChI=1S/C22H20N4O2S/c1-14(13-27)25-22-17(12-23)11-18(29-22)10-15-6-8-16(9-7-15)21(28)26-20-5-3-2-4-19(20)24/h2-9,11,13-14,25H,10,24H2,1H3,(H,26,28)
InChIKeyWDLPAZWBTKOZTB-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.04
Rot. Bonds7

About N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide (PubChem CID 88584048) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide
PubChem CID88584048
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide
SMILESCC(C=O)Nc1sc(Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1C#N
InChIInChI=1S/C22H20N4O2S/c1-14(13-27)25-22-17(12-23)11-18(29-22)10-15-6-8-16(9-7-15)21(28)26-20-5-3-2-4-19(20)24/h2-9,11,13-14,25H,10,24H2,1H3,(H,26,28)
InChIKeyWDLPAZWBTKOZTB-UHFFFAOYSA-N
XLogP4.04
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide
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CID 58916411
N-(2-aminophenyl)-4-[[5-[(pyridin-2-ylamino)methyl]thiophen-2-yl]methyl]benzamide
CID 66893914
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CID 60861854
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CID 61408098
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
N-(2-aminophenyl)-4-[(5-cyano-2-oxo-3H-benzimidazol-1-yl)methyl]benzamide
CID 11545444
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(2-aminophenyl)-4-(3-naphthalen-2-yl-3-oxopropyl)benzamide
CID 160785018

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide (CID 88584048) is N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide is CC(C=O)Nc1sc(Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1C#N.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide?
The InChIKey is WDLPAZWBTKOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14(13-27)25-22-17(12-23)11-18(29-22)10-15-6-8-16(9-7-15)21(28)26-20-5-3-2-4-19(20)24/h2-9,11,13-14,25H,10,24H2,1H3,(H,26,28).
What are the key properties of N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 88584048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).