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

C20H21F3N4O3S — CID 123636829

IUPAC2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1cc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)19(28)17-7-14(11-31-17)13-5-15-18(25-30-24-15)16(6-13)27-9-12(10-27)8-26-1-3-29-4-2-26/h5-7,11-12,19,28H,1-4,8-10H2
InChIKeyKKDSQEGZXNYAEH-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.32
Rot. Bonds5

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

2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (PubChem CID 123636829) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
PubChem CID123636829
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
SMILESOC(c1cc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)cs1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3S/c21-20(22,23)19(28)17-7-14(11-31-17)13-5-15-18(25-30-24-15)16(6-13)27-9-12(10-27)8-26-1-3-29-4-2-26/h5-7,11-12,19,28H,1-4,8-10H2
InChIKeyKKDSQEGZXNYAEH-UHFFFAOYSA-N
XLogP3.32
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol (CID 123636829) is 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is OC(c1cc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
The InChIKey is KKDSQEGZXNYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c21-20(22,23)19(28)17-7-14(11-31-17)13-5-15-18(25-30-24-15)16(6-13)27-9-12(10-27)8-26-1-3-29-4-2-26/h5-7,11-12,19,28H,1-4,8-10H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol has a molecular weight of 454.47 g/mol, XLogP of 3.32, 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-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 123636829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).