3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine

C19H19N3O3S2 — CID 133428381

IUPAC3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCCS(=O)(=O)c1ccccc1Oc1ccc(Nc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-2-27(23,24)17-6-4-3-5-16(17)25-15-11-9-14(10-12-15)20-19-21-18(22-26-19)13-7-8-13/h3-6,9-13H,2,7-8H2,1H3,(H,20,21,22)
InChIKeyLBZYWSWFPDBKCQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.74
Rot. Bonds7

About 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine

3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133428381) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID133428381
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCCS(=O)(=O)c1ccccc1Oc1ccc(Nc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-2-27(23,24)17-6-4-3-5-16(17)25-15-11-9-14(10-12-15)20-19-21-18(22-26-19)13-7-8-13/h3-6,9-13H,2,7-8H2,1H3,(H,20,21,22)
InChIKeyLBZYWSWFPDBKCQ-UHFFFAOYSA-N
XLogP4.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine (CID 133428381) is 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine is CCS(=O)(=O)c1ccccc1Oc1ccc(Nc2nc(C3CC3)ns2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LBZYWSWFPDBKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-2-27(23,24)17-6-4-3-5-16(17)25-15-11-9-14(10-12-15)20-19-21-18(22-26-19)13-7-8-13/h3-6,9-13H,2,7-8H2,1H3,(H,20,21,22).
What are the key properties of 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 401.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133428381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).