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

C20H24F2N6OS — CID 164530282

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C20H24F2N6OS/c21-19(22)17-18(30-13-24-17)16(10-23)27-8-6-14(7-9-27)11-29-20-26-25-12-28(20)15-4-2-1-3-5-15/h1-5,12-14,16,19H,6-11,23H2
InChIKeyIEROTDPMLDCKOC-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.45
Rot. Bonds8

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

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine (PubChem CID 164530282) has the molecular formula C20H24F2N6OS and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine
PubChem CID164530282
Molecular FormulaC20H24F2N6OS
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine
SMILESNCC(c1scnc1C(F)F)N1CCC(COc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C20H24F2N6OS/c21-19(22)17-18(30-13-24-17)16(10-23)27-8-6-14(7-9-27)11-29-20-26-25-12-28(20)15-4-2-1-3-5-15/h1-5,12-14,16,19H,6-11,23H2
InChIKeyIEROTDPMLDCKOC-UHFFFAOYSA-N
XLogP3.45
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine (CID 164530282) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine is NCC(c1scnc1C(F)F)N1CCC(COc2nncn2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine?
The InChIKey is IEROTDPMLDCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6OS/c21-19(22)17-18(30-13-24-17)16(10-23)27-8-6-14(7-9-27)11-29-20-26-25-12-28(20)15-4-2-1-3-5-15/h1-5,12-14,16,19H,6-11,23H2.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine has a molecular weight of 434.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(4-phenyl-1,2,4-triazol-3-yl)oxymethyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 164530282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).