[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C17H18F2N2OS — CID 45217926

IUPAC[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H18F2N2OS/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)17(22)16-10-23-11-20-16/h5-6,8,10-12H,1-4,7,9H2
InChIKeyVCLYXUWPJNCNEZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.91
Rot. Bonds4

About [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 45217926) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID45217926
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H18F2N2OS/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)17(22)16-10-23-11-20-16/h5-6,8,10-12H,1-4,7,9H2
InChIKeyVCLYXUWPJNCNEZ-UHFFFAOYSA-N
XLogP3.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 45217926) is [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is VCLYXUWPJNCNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c18-14-6-5-13(15(19)8-14)4-3-12-2-1-7-21(9-12)17(22)16-10-23-11-20-16/h5-6,8,10-12H,1-4,7,9H2.
What are the key properties of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 336.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 45217926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).