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

C19H20F3N5O2S — CID 123841779

IUPAC2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
SMILESOC(c1nc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)18-23-14(10-30-18)12-5-13-16(25-29-24-13)15(6-12)27-8-11(9-27)7-26-3-1-2-4-26/h5-6,10-11,17,28H,1-4,7-9H2
InChIKeyNGWVLPSXNXGAOP-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.47
Rot. Bonds5

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

2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol (PubChem CID 123841779) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
PubChem CID123841779
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol
SMILESOC(c1nc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)18-23-14(10-30-18)12-5-13-16(25-29-24-13)15(6-12)27-8-11(9-27)7-26-3-1-2-4-26/h5-6,10-11,17,28H,1-4,7-9H2
InChIKeyNGWVLPSXNXGAOP-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-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol (CID 123841779) is 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol is OC(c1nc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
The InChIKey is NGWVLPSXNXGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c20-19(21,22)17(28)18-23-14(10-30-18)12-5-13-16(25-29-24-13)15(6-12)27-8-11(9-27)7-26-3-1-2-4-26/h5-6,10-11,17,28H,1-4,7-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-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-[4-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 123841779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).