N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine

C25H27N3O2S — CID 59841244

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine
SMILESCOC(C)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)sc2c1
InChIInChI=1S/C25H27N3O2S/c1-16(29-5)17-12-13-19-22(15-17)31-24(27-19)28-20-10-8-14-26-23(20)30-21-11-7-6-9-18(21)25(2,3)4/h6-16H,1-5H3,(H,27,28)
InChIKeyFYDWYKBHUDOOKN-UHFFFAOYSA-N
MW433.58 g/mol
LogP7.23
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine (PubChem CID 59841244) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine
PubChem CID59841244
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine
SMILESCOC(C)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)sc2c1
InChIInChI=1S/C25H27N3O2S/c1-16(29-5)17-12-13-19-22(15-17)31-24(27-19)28-20-10-8-14-26-23(20)30-21-11-7-6-9-18(21)25(2,3)4/h6-16H,1-5H3,(H,27,28)
InChIKeyFYDWYKBHUDOOKN-UHFFFAOYSA-N
XLogP7.23
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine (CID 59841244) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine is COC(C)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)sc2c1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine?
The InChIKey is FYDWYKBHUDOOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-16(29-5)17-12-13-19-22(15-17)31-24(27-19)28-20-10-8-14-26-23(20)30-21-11-7-6-9-18(21)25(2,3)4/h6-16H,1-5H3,(H,27,28).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine has a molecular weight of 433.58 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59841244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).