(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

C18H13F3N4O2S2 — CID 100758321

IUPAC(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESFC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3nc(-c4cccs4)no3)nc2c1
InChIInChI=1S/C18H13F3N4O2S2/c19-18(20,21)10-3-4-13-11(8-10)22-17(29-13)25-5-6-26-9-12(25)16-23-15(24-27-16)14-2-1-7-28-14/h1-4,7-8,12H,5-6,9H2/t12-/m0/s1
InChIKeyNEBAVBYZUOJWFI-LBPRGKRZSA-N
MW438.46 g/mol
LogP5.00
Rot. Bonds3

About (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 100758321) has the molecular formula C18H13F3N4O2S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID100758321
Molecular FormulaC18H13F3N4O2S2
Molecular Weight438.46 g/mol
Exact Mass438.04
IUPAC Name(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESFC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3nc(-c4cccs4)no3)nc2c1
InChIInChI=1S/C18H13F3N4O2S2/c19-18(20,21)10-3-4-13-11(8-10)22-17(29-13)25-5-6-26-9-12(25)16-23-15(24-27-16)14-2-1-7-28-14/h1-4,7-8,12H,5-6,9H2/t12-/m0/s1
InChIKeyNEBAVBYZUOJWFI-LBPRGKRZSA-N
XLogP5.00
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (CID 100758321) is (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is FC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3nc(-c4cccs4)no3)nc2c1.
What is the InChIKey of (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is NEBAVBYZUOJWFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F3N4O2S2/c19-18(20,21)10-3-4-13-11(8-10)22-17(29-13)25-5-6-26-9-12(25)16-23-15(24-27-16)14-2-1-7-28-14/h1-4,7-8,12H,5-6,9H2/t12-/m0/s1.
What are the key properties of (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 438.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 100758321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).