2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole

C17H20F2N2S — CID 45241028

IUPAC2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(CCC2CCCN(Cc3nccs3)C2)cc1F
InChIInChI=1S/C17H20F2N2S/c18-15-6-5-13(10-16(15)19)3-4-14-2-1-8-21(11-14)12-17-20-7-9-22-17/h5-7,9-10,14H,1-4,8,11-12H2
InChIKeyYDBJTURQUZGRCI-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.27
Rot. Bonds5

About 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole

2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 45241028) has the molecular formula C17H20F2N2S and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID45241028
Molecular FormulaC17H20F2N2S
Molecular Weight322.42 g/mol
Exact Mass322.13
IUPAC Name2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(CCC2CCCN(Cc3nccs3)C2)cc1F
InChIInChI=1S/C17H20F2N2S/c18-15-6-5-13(10-16(15)19)3-4-14-2-1-8-21(11-14)12-17-20-7-9-22-17/h5-7,9-10,14H,1-4,8,11-12H2
InChIKeyYDBJTURQUZGRCI-UHFFFAOYSA-N
XLogP4.27
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole (CID 45241028) is 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole is Fc1ccc(CCC2CCCN(Cc3nccs3)C2)cc1F.
What is the InChIKey of 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is YDBJTURQUZGRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2S/c18-15-6-5-13(10-16(15)19)3-4-14-2-1-8-21(11-14)12-17-20-7-9-22-17/h5-7,9-10,14H,1-4,8,11-12H2.
What are the key properties of 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 322.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 45241028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).