3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine

C24H24N4O2S2 — CID 66917033

IUPAC3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(CS(=O)c2ccccc2)ns1
InChIInChI=1S/C24H24N4O2S2/c1-24(2,3)18-12-7-8-14-20(18)30-22-19(13-9-15-25-22)26-23-27-21(28-31-23)16-32(29)17-10-5-4-6-11-17/h4-15H,16H2,1-3H3,(H,26,27,28)
InChIKeyTUKDYVCNTBXTKO-UHFFFAOYSA-N
MW464.62 g/mol
LogP6.07
Rot. Bonds7

About 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine

3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine (PubChem CID 66917033) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine
PubChem CID66917033
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC Name3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(CS(=O)c2ccccc2)ns1
InChIInChI=1S/C24H24N4O2S2/c1-24(2,3)18-12-7-8-14-20(18)30-22-19(13-9-15-25-22)26-23-27-21(28-31-23)16-32(29)17-10-5-4-6-11-17/h4-15H,16H2,1-3H3,(H,26,27,28)
InChIKeyTUKDYVCNTBXTKO-UHFFFAOYSA-N
XLogP6.07
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine (CID 66917033) is 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(CS(=O)c2ccccc2)ns1.
What is the InChIKey of 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is TUKDYVCNTBXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-24(2,3)18-12-7-8-14-20(18)30-22-19(13-9-15-25-22)26-23-27-21(28-31-23)16-32(29)17-10-5-4-6-11-17/h4-15H,16H2,1-3H3,(H,26,27,28).
What are the key properties of 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine?
3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 464.62 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinylmethyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66917033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).