4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine

C24H23N3O2S — CID 7954862

IUPAC4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(Nc3ccccc3)n2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H23N3O2S/c1-16-12-20(21-15-30-24(26-21)25-18-8-4-3-5-9-18)17(2)27(16)13-19-14-28-22-10-6-7-11-23(22)29-19/h3-12,15,19H,13-14H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyDEDPHVWBQFPITF-LJQANCHMSA-N
MW417.53 g/mol
LogP5.81
Rot. Bonds5

About 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine

4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 7954862) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine
PubChem CID7954862
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(Nc3ccccc3)n2)c(C)n1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C24H23N3O2S/c1-16-12-20(21-15-30-24(26-21)25-18-8-4-3-5-9-18)17(2)27(16)13-19-14-28-22-10-6-7-11-23(22)29-19/h3-12,15,19H,13-14H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyDEDPHVWBQFPITF-LJQANCHMSA-N
XLogP5.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-[(2R)-1-methoxypropan-2-yl]-1,3-thiazol-2-amine
CID 8878576
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 9292151
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496380
4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 3556747
N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5184986
(E)-N-[4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 2114553
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401
N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17406019
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2102182
4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 40898224

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine (CID 7954862) is 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine is Cc1cc(-c2csc(Nc3ccccc3)n2)c(C)n1C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine?
The InChIKey is DEDPHVWBQFPITF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16-12-20(21-15-30-24(26-21)25-18-8-4-3-5-9-18)17(2)27(16)13-19-14-28-22-10-6-7-11-23(22)29-19/h3-12,15,19H,13-14H2,1-2H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine?
4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 417.53 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 7954862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).