N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide

C25H22FN3O2S — CID 11453661

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1F
InChIInChI=1S/C25H22FN3O2S/c1-31-23-11-9-19(14-20(23)26)28-15-16-4-6-17(7-5-16)25(30)29-22-13-18(8-10-21(22)27)24-3-2-12-32-24/h2-14,28H,15,27H2,1H3,(H,29,30)
InChIKeyOQLRSEKYDFBXDO-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.01
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide (PubChem CID 11453661) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
PubChem CID11453661
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1F
InChIInChI=1S/C25H22FN3O2S/c1-31-23-11-9-19(14-20(23)26)28-15-16-4-6-17(7-5-16)25(30)29-22-13-18(8-10-21(22)27)24-3-2-12-32-24/h2-14,28H,15,27H2,1H3,(H,29,30)
InChIKeyOQLRSEKYDFBXDO-UHFFFAOYSA-N
XLogP6.01
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 160849630
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
CID 88928326
CID 88928326
4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 43380800
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide (CID 11453661) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1F.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide?
The InChIKey is OQLRSEKYDFBXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-31-23-11-9-19(14-20(23)26)28-15-16-4-6-17(7-5-16)25(30)29-22-13-18(8-10-21(22)27)24-3-2-12-32-24/h2-14,28H,15,27H2,1H3,(H,29,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide is sourced from PubChem (CID 11453661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).