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

C21H24ClN3O3S — CID 120649647

IUPACN-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H23N3O3S.ClH/c22-10-5-11-23(13-16-6-2-1-3-7-16)20(26)18-9-4-8-17(12-18)14-24-19(25)15-28-21(24)27;/h1-4,6-9,12H,5,10-11,13-15,22H2;1H
InChIKeyJUQQDTXBWOMIDK-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.30
Rot. Bonds8

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

N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride (PubChem CID 120649647) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
PubChem CID120649647
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H23N3O3S.ClH/c22-10-5-11-23(13-16-6-2-1-3-7-16)20(26)18-9-4-8-17(12-18)14-24-19(25)15-28-21(24)27;/h1-4,6-9,12H,5,10-11,13-15,22H2;1H
InChIKeyJUQQDTXBWOMIDK-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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
CID 120649648
N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884917
N-(3-aminopropyl)-N-benzyl-3-bromobenzamide
CID 107365609
N-(3-aminopropyl)-N-benzyl-3-iodobenzamide
CID 107365856
3-N-(3-aminopropyl)-3-N-benzyl-1-N-methylbenzene-1,3-dicarboxamide
CID 120648912
N-(3-aminopropyl)-N-benzyl-3-(difluoromethoxy)benzamide;hydrochloride
CID 120649019
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 120648747
N-(3-aminopropyl)-N-benzyl-3-propoxybenzamide;hydrochloride
CID 120649308
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1H-indene-5-carboxamide
CID 120648770
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride (CID 120649647) is N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride is Cl.NCCCN(Cc1ccccc1)C(=O)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride?
The InChIKey is JUQQDTXBWOMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c22-10-5-11-23(13-16-6-2-1-3-7-16)20(26)18-9-4-8-17(12-18)14-24-19(25)15-28-21(24)27;/h1-4,6-9,12H,5,10-11,13-15,22H2;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 120649647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).