3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

C22H19N5O2S2 — CID 66995270

IUPAC3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3CCCO3)ns2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-2-7-15(8-3-1)29-18-13-16(30-19-10-4-5-11-23-19)14-24-20(18)25-22-26-21(27-31-22)17-9-6-12-28-17/h1-5,7-8,10-11,13-14,17H,6,9,12H2,(H,24,25,26,27)
InChIKeyQVKFVTKHQVFQKX-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.87
Rot. Bonds7

About 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66995270) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
PubChem CID66995270
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3CCCO3)ns2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-2-7-15(8-3-1)29-18-13-16(30-19-10-4-5-11-23-19)14-24-20(18)25-22-26-21(27-31-22)17-9-6-12-28-17/h1-5,7-8,10-11,13-14,17H,6,9,12H2,(H,24,25,26,27)
InChIKeyQVKFVTKHQVFQKX-UHFFFAOYSA-N
XLogP5.87
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (CID 66995270) is 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is c1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3CCCO3)ns2)cc1.
What is the InChIKey of 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is QVKFVTKHQVFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-2-7-15(8-3-1)29-18-13-16(30-19-10-4-5-11-23-19)14-24-20(18)25-22-26-21(27-31-22)17-9-6-12-28-17/h1-5,7-8,10-11,13-14,17H,6,9,12H2,(H,24,25,26,27).
What are the key properties of 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 449.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66995270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).