N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride

C21H24ClN3O3S — CID 120884917

IUPACN-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H23N3O3S.ClH/c22-10-12-23(11-9-16-5-2-1-3-6-16)20(26)18-8-4-7-17(13-18)14-24-19(25)15-28-21(24)27;/h1-8,13H,9-12,14-15,22H2;1H
InChIKeyAFDKDKHEIBBRPW-UHFFFAOYSA-N
MW433.96 g/mol
LogP2.95
Rot. Bonds8

About N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride

N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride (PubChem CID 120884917) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
PubChem CID120884917
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H23N3O3S.ClH/c22-10-12-23(11-9-16-5-2-1-3-6-16)20(26)18-8-4-7-17(13-18)14-24-19(25)15-28-21(24)27;/h1-8,13H,9-12,14-15,22H2;1H
InChIKeyAFDKDKHEIBBRPW-UHFFFAOYSA-N
XLogP2.95
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 120649647
N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 120649648
N-(2-aminoethyl)-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)benzamide;dihydrochloride
CID 120884829
3-N-(2-aminoethyl)-1-N,1-N-dimethyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120885749
N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884493
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120884933
3-N-(2-aminoethyl)-1-N-(2,2-dimethylpropyl)-1-N-methyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120886411
N-(2-aminoethyl)-4-oxo-N-(2-phenylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 120884934
N-(1-amino-4-methylpentan-2-yl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
CID 119587264
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1-phenylcyclobutyl)benzamide
CID 52558209
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride (CID 120884917) is N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride is Cl.NCCN(CCc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The InChIKey is AFDKDKHEIBBRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c22-10-12-23(11-9-16-5-2-1-3-6-16)20(26)18-8-4-7-17(13-18)14-24-19(25)15-28-21(24)27;/h1-8,13H,9-12,14-15,22H2;1H.
What are the key properties of N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride is sourced from PubChem (CID 120884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).