(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide

C26H22N2O4S — CID 6223687

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C26H22N2O4S/c1-30-21-8-4-2-6-18(21)13-19(26-28-20-7-3-5-9-24(20)33-26)14-25(29)27-15-17-10-11-22-23(12-17)32-16-31-22/h2-13H,14-16H2,1H3,(H,27,29)/b19-13-
InChIKeyOTYUWRLRYMWTLE-UYRXBGFRSA-N
MW458.54 g/mol
LogP5.28
Rot. Bonds7

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide (PubChem CID 6223687) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide
PubChem CID6223687
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide
SMILESCOc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C26H22N2O4S/c1-30-21-8-4-2-6-18(21)13-19(26-28-20-7-3-5-9-24(20)33-26)14-25(29)27-15-17-10-11-22-23(12-17)32-16-31-22/h2-13H,14-16H2,1H3,(H,27,29)/b19-13-
InChIKeyOTYUWRLRYMWTLE-UYRXBGFRSA-N
XLogP5.28
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide 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

2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1086033
acs.jmedchem.1c00409_ST.254
CID 71739854
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 662891
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 979779
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090026
2-(3,4-dimethoxyphenyl)-N-(2-methylbenzothiazol-6-yl)acetamide
CID 1257929
1-(benzo[d]thiazol-2-yl)-N-(3,4-dimethoxyphenethyl)piperidine-3-carboxamide
CID 3224277

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide (CID 6223687) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide is COc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide?
The InChIKey is OTYUWRLRYMWTLE-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-30-21-8-4-2-6-18(21)13-19(26-28-20-7-3-5-9-24(20)33-26)14-25(29)27-15-17-10-11-22-23(12-17)32-16-31-22/h2-13H,14-16H2,1H3,(H,27,29)/b19-13-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide has a molecular weight of 458.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 6223687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).