[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone

C18H22N2O2S — CID 136544722

IUPAC[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(C2CCN(C(=O)c3csc(COC)n3)C2)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-13-4-6-14(7-5-13)15-8-9-20(10-15)18(21)16-12-23-17(19-16)11-22-2/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyRANGUOILYVEVSI-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.48
Rot. Bonds5

About [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone

[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 136544722) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID136544722
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCCc1ccc(C2CCN(C(=O)c3csc(COC)n3)C2)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-13-4-6-14(7-5-13)15-8-9-20(10-15)18(21)16-12-23-17(19-16)11-22-2/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyRANGUOILYVEVSI-UHFFFAOYSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (CID 136544722) is [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is CCc1ccc(C2CCN(C(=O)c3csc(COC)n3)C2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is RANGUOILYVEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-13-4-6-14(7-5-13)15-8-9-20(10-15)18(21)16-12-23-17(19-16)11-22-2/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 330.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 136544722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).