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

C16H20F3N5OS — CID 164530320

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2cc(F)ncn2)CC1
InChIInChI=1S/C16H20F3N5OS/c17-12-5-13(22-8-21-12)25-7-10-1-3-24(4-2-10)11(6-20)15-14(16(18)19)23-9-26-15/h5,8-11,16H,1-4,6-7,20H2
InChIKeyRJZMLWDNEMCTMO-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.80
Rot. Bonds7

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

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine (PubChem CID 164530320) has the molecular formula C16H20F3N5OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
PubChem CID164530320
Molecular FormulaC16H20F3N5OS
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2cc(F)ncn2)CC1
InChIInChI=1S/C16H20F3N5OS/c17-12-5-13(22-8-21-12)25-7-10-1-3-24(4-2-10)11(6-20)15-14(16(18)19)23-9-26-15/h5,8-11,16H,1-4,6-7,20H2
InChIKeyRJZMLWDNEMCTMO-UHFFFAOYSA-N
XLogP2.80
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.80
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-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine (CID 164530320) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine is NCC(c1scnc1C(F)F)N1CCC(COc2cc(F)ncn2)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
The InChIKey is RJZMLWDNEMCTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5OS/c17-12-5-13(22-8-21-12)25-7-10-1-3-24(4-2-10)11(6-20)15-14(16(18)19)23-9-26-15/h5,8-11,16H,1-4,6-7,20H2.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine has a molecular weight of 387.43 g/mol, XLogP of 2.80, 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-fluoropyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 164530320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).