N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

C22H22N2O3S — CID 55650103

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(Cc2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3S/c1-3-24(13-17-9-10-18-19(11-17)27-14-26-18)22(25)21-15(2)23-20(28-21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3
InChIKeyQFCKOPIKVKIQBS-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.43
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55650103) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55650103
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(Cc2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3S/c1-3-24(13-17-9-10-18-19(11-17)27-14-26-18)22(25)21-15(2)23-20(28-21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3
InChIKeyQFCKOPIKVKIQBS-UHFFFAOYSA-N
XLogP4.43
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55414327
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 42793595
2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4,5-dimethylthiophene-2-carboxamide
CID 86978498
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 131947521
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27863937
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
N-(2-aminoethyl)-2-benzyl-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 120884822
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30766638

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (CID 55650103) is N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(Cc2ccccc2)nc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QFCKOPIKVKIQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-24(13-17-9-10-18-19(11-17)27-14-26-18)22(25)21-15(2)23-20(28-21)12-16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55650103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).