1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone

C17H19FN2OS — CID 138002330

IUPAC1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESCC1(Cc2cccc(F)c2)CCCN1C(=O)Cc1cncs1
InChIInChI=1S/C17H19FN2OS/c1-17(10-13-4-2-5-14(18)8-13)6-3-7-20(17)16(21)9-15-11-19-12-22-15/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3
InChIKeyDAWOYDYTNXSTGB-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone

1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone (PubChem CID 138002330) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
PubChem CID138002330
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
SMILESCC1(Cc2cccc(F)c2)CCCN1C(=O)Cc1cncs1
InChIInChI=1S/C17H19FN2OS/c1-17(10-13-4-2-5-14(18)8-13)6-3-7-20(17)16(21)9-15-11-19-12-22-15/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3
InChIKeyDAWOYDYTNXSTGB-UHFFFAOYSA-N
XLogP3.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone (CID 138002330) is 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone is CC1(Cc2cccc(F)c2)CCCN1C(=O)Cc1cncs1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
The InChIKey is DAWOYDYTNXSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-17(10-13-4-2-5-14(18)8-13)6-3-7-20(17)16(21)9-15-11-19-12-22-15/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3.
What are the key properties of 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone?
1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone has a molecular weight of 318.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 138002330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).