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

C22H27N3O3S — CID 8878576

IUPAC4-[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
SMILESCOC[C@@H](C)Nc1nc(-c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cs1
InChIInChI=1S/C22H27N3O3S/c1-14(11-26-4)23-22-24-19(13-29-22)18-9-15(2)25(16(18)3)10-17-12-27-20-7-5-6-8-21(20)28-17/h5-9,13-14,17H,10-12H2,1-4H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyUQCKYDZDHLTNJR-PBHICJAKSA-N
MW413.54 g/mol
LogP4.52
Rot. Bonds7

About 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

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 (PubChem CID 8878576) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID8878576
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-[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
SMILESCOC[C@@H](C)Nc1nc(-c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cs1
InChIInChI=1S/C22H27N3O3S/c1-14(11-26-4)23-22-24-19(13-29-22)18-9-15(2)25(16(18)3)10-17-12-27-20-7-5-6-8-21(20)28-17/h5-9,13-14,17H,10-12H2,1-4H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyUQCKYDZDHLTNJR-PBHICJAKSA-N
XLogP4.52
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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

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
N-[(2S)-1-methoxypropan-2-yl]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine
CID 2496794
N-benzyl-4-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2511300
N-[(2S)-1-methoxypropan-2-yl]-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine
CID 8750414
N-(1-methoxypropan-2-yl)-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 4884366
N-[(2S)-1-methoxypropan-2-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
CID 2649638
N-[(2S)-1-methoxypropan-2-yl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 9268587
[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-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 40898224
4-(2,5-dimethoxyphenyl)-N-[(2R)-1-methoxypropan-2-yl]-1,3-thiazol-2-amine
CID 8750392
4-(5-fluoro-2-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-2-amine
CID 8878537
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](C)Nc1nc(-c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cs1.
What is the InChIKey of 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?
The InChIKey is UQCKYDZDHLTNJR-PBHICJAKSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14(11-26-4)23-22-24-19(13-29-22)18-9-15(2)25(16(18)3)10-17-12-27-20-7-5-6-8-21(20)28-17/h5-9,13-14,17H,10-12H2,1-4H3,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).