4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

C19H26N2O2S — CID 97470141

IUPAC4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCOCCO[C@@H]1CCN(Cc2csc(C)n2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-15-20-17(14-24-15)13-21-9-8-19(23-11-10-22-2)18(21)12-16-6-4-3-5-7-16/h3-7,14,18-19H,8-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyONUPKKHBLMAAQB-RBUKOAKNSA-N
MW346.50 g/mol
LogP3.30
Rot. Bonds8

About 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 97470141) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID97470141
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCOCCO[C@@H]1CCN(Cc2csc(C)n2)[C@H]1Cc1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-15-20-17(14-24-15)13-21-9-8-19(23-11-10-22-2)18(21)12-16-6-4-3-5-7-16/h3-7,14,18-19H,8-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyONUPKKHBLMAAQB-RBUKOAKNSA-N
XLogP3.30
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 97470141) is 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is COCCO[C@@H]1CCN(Cc2csc(C)n2)[C@H]1Cc1ccccc1.
What is the InChIKey of 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is ONUPKKHBLMAAQB-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-15-20-17(14-24-15)13-21-9-8-19(23-11-10-22-2)18(21)12-16-6-4-3-5-7-16/h3-7,14,18-19H,8-13H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 346.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97470141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).