4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

C24H26N4O2S — CID 69100695

IUPAC4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCC(=O)NC1CCN(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C24H26N4O2S/c1-16(29)26-20-10-11-28(15-20)14-17-4-6-18(7-5-17)24(30)27-22-13-19(8-9-21(22)25)23-3-2-12-31-23/h2-9,12-13,20H,10-11,14-15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyUGKLJDPAOLTMKK-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.96
Rot. Bonds6

About 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (PubChem CID 69100695) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
PubChem CID69100695
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILESCC(=O)NC1CCN(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C24H26N4O2S/c1-16(29)26-20-10-11-28(15-20)14-17-4-6-18(7-5-17)24(30)27-22-13-19(8-9-21(22)25)23-3-2-12-31-23/h2-9,12-13,20H,10-11,14-15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyUGKLJDPAOLTMKK-UHFFFAOYSA-N
XLogP3.96
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 25068817
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide
CID 59737205
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
CID 67317506
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
CID 67316902
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
CID 69101279
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 69101347
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (CID 69100695) is 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is CC(=O)NC1CCN(Cc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1.
What is the InChIKey of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is UGKLJDPAOLTMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-16(29)26-20-10-11-28(15-20)14-17-4-6-18(7-5-17)24(30)27-22-13-19(8-9-21(22)25)23-3-2-12-31-23/h2-9,12-13,20H,10-11,14-15,25H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide?
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 434.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 69100695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).