2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine

C17H22F3N5OS — CID 164530304

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESCc1nc(F)cc(OCC2CCN(C(CN)c3scnc3C(F)F)CC2)n1
InChIInChI=1S/C17H22F3N5OS/c1-10-23-13(18)6-14(24-10)26-8-11-2-4-25(5-3-11)12(7-21)16-15(17(19)20)22-9-27-16/h6,9,11-12,17H,2-5,7-8,21H2,1H3
InChIKeyYXHWHBCOHWYMIX-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine (PubChem CID 164530304) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
PubChem CID164530304
Molecular FormulaC17H22F3N5OS
Molecular Weight401.46 g/mol
Exact Mass401.15
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESCc1nc(F)cc(OCC2CCN(C(CN)c3scnc3C(F)F)CC2)n1
InChIInChI=1S/C17H22F3N5OS/c1-10-23-13(18)6-14(24-10)26-8-11-2-4-25(5-3-11)12(7-21)16-15(17(19)20)22-9-27-16/h6,9,11-12,17H,2-5,7-8,21H2,1H3
InChIKeyYXHWHBCOHWYMIX-UHFFFAOYSA-N
XLogP3.11
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine (CID 164530304) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine is Cc1nc(F)cc(OCC2CCN(C(CN)c3scnc3C(F)F)CC2)n1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The InChIKey is YXHWHBCOHWYMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-10-23-13(18)6-14(24-10)26-8-11-2-4-25(5-3-11)12(7-21)16-15(17(19)20)22-9-27-16/h6,9,11-12,17H,2-5,7-8,21H2,1H3.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine has a molecular weight of 401.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoro-2-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 164530304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).