2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol

C19H20F3N5O2S — CID 123383115

IUPAC2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)15-7-23-18(30-15)12-5-13-16(25-29-24-13)14(6-12)27-9-11(10-27)8-26-3-1-2-4-26/h5-7,11,17,28H,1-4,8-10H2
InChIKeyRJDSIDAYYFMXEI-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.47
Rot. Bonds5

About 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol

2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol (PubChem CID 123383115) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
PubChem CID123383115
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)15-7-23-18(30-15)12-5-13-16(25-29-24-13)14(6-12)27-9-11(10-27)8-26-3-1-2-4-26/h5-7,11,17,28H,1-4,8-10H2
InChIKeyRJDSIDAYYFMXEI-UHFFFAOYSA-N
XLogP3.47
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol (CID 123383115) is 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol is OC(c1cnc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is RJDSIDAYYFMXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)15-7-23-18(30-15)12-5-13-16(25-29-24-13)14(6-12)27-9-11(10-27)8-26-3-1-2-4-26/h5-7,11,17,28H,1-4,8-10H2.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol?
2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 439.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 123383115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).