N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide

C26H24N4O2S — CID 25157968

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C26H24N4O2S/c27-22-11-10-21(24-4-2-14-33-24)15-23(22)30-26(32)20-8-5-19(6-9-20)17-29-25(31)12-7-18-3-1-13-28-16-18/h1-6,8-11,13-16H,7,12,17,27H2,(H,29,31)(H,30,32)
InChIKeyVTOZBOIEYVACML-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.89
Rot. Bonds8

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

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide (PubChem CID 25157968) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide
PubChem CID25157968
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C26H24N4O2S/c27-22-11-10-21(24-4-2-14-33-24)15-23(22)30-26(32)20-8-5-19(6-9-20)17-29-25(31)12-7-18-3-1-13-28-16-18/h1-6,8-11,13-16H,7,12,17,27H2,(H,29,31)(H,30,32)
InChIKeyVTOZBOIEYVACML-UHFFFAOYSA-N
XLogP4.89
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.89
H-Bond Donors ≤ 53
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 N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide (CID 25157968) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide?
The InChIKey is VTOZBOIEYVACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c27-22-11-10-21(24-4-2-14-33-24)15-23(22)30-26(32)20-8-5-19(6-9-20)17-29-25(31)12-7-18-3-1-13-28-16-18/h1-6,8-11,13-16H,7,12,17,27H2,(H,29,31)(H,30,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-pyridin-3-ylpropanoylamino)methyl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 4.89, 8 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-pyridin-3-ylpropanoylamino)methyl]benzamide is sourced from PubChem (CID 25157968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).