(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H22N2O5S — CID 41179839

IUPAC(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(OCC)c(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)c1
InChIInChI=1S/C22H22N2O5S/c1-3-26-14-9-10-17(27-4-2)15(11-14)16-13-30-22(23-16)24-21(25)20-12-28-18-7-5-6-8-19(18)29-20/h5-11,13,20H,3-4,12H2,1-2H3,(H,23,24,25)/t20-/m1/s1
InChIKeyLECKNEDSIZSRBC-HXUWFJFHSA-N
MW426.49 g/mol
LogP4.39
Rot. Bonds7

About (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41179839) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41179839
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(OCC)c(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)c1
InChIInChI=1S/C22H22N2O5S/c1-3-26-14-9-10-17(27-4-2)15(11-14)16-13-30-22(23-16)24-21(25)20-12-28-18-7-5-6-8-19(18)29-20/h5-11,13,20H,3-4,12H2,1-2H3,(H,23,24,25)/t20-/m1/s1
InChIKeyLECKNEDSIZSRBC-HXUWFJFHSA-N
XLogP4.39
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-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

(3S)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179838
(3R)-N-(2,5-diethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 857312
N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 17404838
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8747354
N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17404839
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8873811
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
(3S)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41048927
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044812
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41179839) is (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc(OCC)c(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)c1.
What is the InChIKey of (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LECKNEDSIZSRBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-26-14-9-10-17(27-4-2)15(11-14)16-13-30-22(23-16)24-21(25)20-12-28-18-7-5-6-8-19(18)29-20/h5-11,13,20H,3-4,12H2,1-2H3,(H,23,24,25)/t20-/m1/s1.
What are the key properties of (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41179839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).