2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C20H28N2O2S — CID 38082765

IUPAC2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2csc(C(C)(C)C)n2)cc1OC
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)19-21-15(13-25-19)12-22-10-6-7-16(22)14-8-9-17(23-4)18(11-14)24-5/h8-9,11,13,16H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyDOXLUBPLHITLKJ-INIZCTEOSA-N
MW360.52 g/mol
LogP4.79
Rot. Bonds5

About 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 38082765) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID38082765
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2csc(C(C)(C)C)n2)cc1OC
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)19-21-15(13-25-19)12-22-10-6-7-16(22)14-8-9-17(23-4)18(11-14)24-5/h8-9,11,13,16H,6-7,10,12H2,1-5H3/t16-/m0/s1
InChIKeyDOXLUBPLHITLKJ-INIZCTEOSA-N
XLogP4.79
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 92613045
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964
4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51934772
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
methyl (2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 79833729

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 38082765) is 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is COc1ccc([C@@H]2CCCN2Cc2csc(C(C)(C)C)n2)cc1OC.
What is the InChIKey of 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is DOXLUBPLHITLKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-20(2,3)19-21-15(13-25-19)12-22-10-6-7-16(22)14-8-9-17(23-4)18(11-14)24-5/h8-9,11,13,16H,6-7,10,12H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 360.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 38082765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).