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

C23H26N4OS — CID 69101347

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
SMILESCN(C)C1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C23H26N4OS/c1-26(2)19-11-12-27(15-19)18-8-5-16(6-9-18)23(28)25-21-14-17(7-10-20(21)24)22-4-3-13-29-22/h3-10,13-14,19H,11-12,15,24H2,1-2H3,(H,25,28)
InChIKeyBEJUQECKQDXDHE-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.39
Rot. Bonds5

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

N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide (PubChem CID 69101347) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
PubChem CID69101347
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
SMILESCN(C)C1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C23H26N4OS/c1-26(2)19-11-12-27(15-19)18-8-5-16(6-9-18)23(28)25-21-14-17(7-10-20(21)24)22-4-3-13-29-22/h3-10,13-14,19H,11-12,15,24H2,1-2H3,(H,25,28)
InChIKeyBEJUQECKQDXDHE-UHFFFAOYSA-N
XLogP4.39
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 69100695
4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 25068817
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
CID 69101279
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
[1-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]phosphonic acid
CID 69003485
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzamide
CID 24947475
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 24783185

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide (CID 69101347) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide is CN(C)C1CCN(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide?
The InChIKey is BEJUQECKQDXDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-26(2)19-11-12-27(15-19)18-8-5-16(6-9-18)23(28)25-21-14-17(7-10-20(21)24)22-4-3-13-29-22/h3-10,13-14,19H,11-12,15,24H2,1-2H3,(H,25,28).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide has a molecular weight of 406.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 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-(dimethylamino)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 69101347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).