2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

C20H22N4O2S — CID 45171892

IUPAC2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCn1cc(CN2CCCC2c2nccs2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H22N4O2S/c1-23-12-15(13-24-7-2-3-16(24)20-21-6-10-27-20)19(22-23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-12,16H,2-3,7-9,13H2,1H3
InChIKeyAALSONQDSBVDSE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.65
Rot. Bonds4

About 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 45171892) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
PubChem CID45171892
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCn1cc(CN2CCCC2c2nccs2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H22N4O2S/c1-23-12-15(13-24-7-2-3-16(24)20-21-6-10-27-20)19(22-23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-12,16H,2-3,7-9,13H2,1H3
InChIKeyAALSONQDSBVDSE-UHFFFAOYSA-N
XLogP3.65
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (CID 45171892) is 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is Cn1cc(CN2CCCC2c2nccs2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is AALSONQDSBVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-23-12-15(13-24-7-2-3-16(24)20-21-6-10-27-20)19(22-23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-12,16H,2-3,7-9,13H2,1H3.
What are the key properties of 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 382.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 45171892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).