2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole

C16H18N2O3S — CID 99927338

IUPAC2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCOc1cc2c(cc1CN1CCC[C@@H]1c1nccs1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-19-13-8-15-14(20-10-21-15)7-11(13)9-18-5-2-3-12(18)16-17-4-6-22-16/h4,6-8,12H,2-3,5,9-10H2,1H3/t12-/m1/s1
InChIKeyJEVCDNCOINHTNX-GFCCVEGCSA-N
MW318.40 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole

2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 99927338) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
PubChem CID99927338
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCOc1cc2c(cc1CN1CCC[C@@H]1c1nccs1)OCO2
InChIInChI=1S/C16H18N2O3S/c1-19-13-8-15-14(20-10-21-15)7-11(13)9-18-5-2-3-12(18)16-17-4-6-22-16/h4,6-8,12H,2-3,5,9-10H2,1H3/t12-/m1/s1
InChIKeyJEVCDNCOINHTNX-GFCCVEGCSA-N
XLogP3.22
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99932250
2-(2,4-dimethoxyphenyl)-5-methyl-4-[[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 26336117
6,7-dimethoxy-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]quinazolin-4-amine
CID 126467486
2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 45171892
2-(2,3-dimethoxyphenyl)-5-methyl-4-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 45179469
2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-2-yl]-1,3-thiazole
CID 77087825
2-(2,4-dimethoxyphenyl)-5-methyl-4-[[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 42383917
2-(2,5-dimethoxyphenyl)-5-methyl-4-[[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 42392626
3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624873
2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]acetonitrile
CID 130666209
2-[(2S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
CID 92638524
2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-2-yl]-N-methyl-6-(methylaminomethyl)pyrimidin-4-amine
CID 110259503

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole (CID 99927338) is 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole is COc1cc2c(cc1CN1CCC[C@@H]1c1nccs1)OCO2.
What is the InChIKey of 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is JEVCDNCOINHTNX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-19-13-8-15-14(20-10-21-15)7-11(13)9-18-5-2-3-12(18)16-17-4-6-22-16/h4,6-8,12H,2-3,5,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole?
2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 318.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 99927338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).