N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C24H18N4O2S — CID 59327058

IUPACN-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C24H18N4O2S/c1-29-22-10-4-8-19(27-22)18-6-5-15-25-23(18)30-17-13-11-16(12-14-17)26-24-28-20-7-2-3-9-21(20)31-24/h2-15H,1H3,(H,26,28)
InChIKeyHTTHPFUMHSTOAI-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.30
Rot. Bonds6

About N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327058) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327058
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C24H18N4O2S/c1-29-22-10-4-8-19(27-22)18-6-5-15-25-23(18)30-17-13-11-16(12-14-17)26-24-28-20-7-2-3-9-21(20)31-24/h2-15H,1H3,(H,26,28)
InChIKeyHTTHPFUMHSTOAI-UHFFFAOYSA-N
XLogP6.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327058) is N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is COc1cccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)n1.
What is the InChIKey of N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is HTTHPFUMHSTOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-29-22-10-4-8-19(27-22)18-6-5-15-25-23(18)30-17-13-11-16(12-14-17)26-24-28-20-7-2-3-9-21(20)31-24/h2-15H,1H3,(H,26,28).
What are the key properties of N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(6-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).