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

C17H12F3N5O2S2 — CID 46941214

IUPAC5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc3sc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-9(3-5-11)13-8-23-16-25(13)24-15(28-16)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
InChIKeyUAQOVZOKHHGSKX-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.52
Rot. Bonds3

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

5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 46941214) has the molecular formula C17H12F3N5O2S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID46941214
Molecular FormulaC17H12F3N5O2S2
Molecular Weight439.44 g/mol
Exact Mass439.04
IUPAC Name5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc3sc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-9(3-5-11)13-8-23-16-25(13)24-15(28-16)10-6-12(17(18,19)20)14(21)22-7-10/h2-8H,1H3,(H2,21,22)
InChIKeyUAQOVZOKHHGSKX-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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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 46941214) is 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc3sc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UAQOVZOKHHGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S2/c1-29(26,27)11-4-2-9(3-5-11)13-8-23-16-25(13)24-15(28-16)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-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-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-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 46941214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).