5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine

C17H12F3N5O2S2 — CID 66717262

IUPAC5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIInChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-3-9(5-11)15-24-25-13(8-23-16(25)28-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
InChIKeyQWSACUPFDITMLU-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.52
Rot. Bonds3

About 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 66717262) has the molecular formula C17H12F3N5O2S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID66717262
Molecular FormulaC17H12F3N5O2S2
Molecular Weight439.44 g/mol
Exact Mass439.04
IUPAC Name5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIInChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-3-9(5-11)15-24-25-13(8-23-16(25)28-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
InChIKeyQWSACUPFDITMLU-UHFFFAOYSA-N
XLogP3.52
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 66717262) is 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine is CS(=O)(=O)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1.
What is the InChIKey of 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QWSACUPFDITMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-3-9(5-11)15-24-25-13(8-23-16(25)28-15)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22).
What are the key properties of 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 439.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 66717262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).