N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide

C20H18N2O3S — CID 38738978

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H18N2O3S/c23-20(16-12-26-19(22-16)11-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(10-15)25-13-24-17/h1-7,10,12H,8-9,11,13H2,(H,21,23)
InChIKeyKNEJQPXBPIDEGG-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.44
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide (PubChem CID 38738978) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
PubChem CID38738978
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C20H18N2O3S/c23-20(16-12-26-19(22-16)11-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(10-15)25-13-24-17/h1-7,10,12H,8-9,11,13H2,(H,21,23)
InChIKeyKNEJQPXBPIDEGG-UHFFFAOYSA-N
XLogP3.44
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39444927
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86973043
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212418
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide (CID 38738978) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)c1csc(Cc2ccccc2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide?
The InChIKey is KNEJQPXBPIDEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-20(16-12-26-19(22-16)11-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(10-15)25-13-24-17/h1-7,10,12H,8-9,11,13H2,(H,21,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 38738978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).