N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine

C23H23N3OS — CID 88563814

IUPACN-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
SMILESCCCCc1ccc(Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-4-5-16-6-9-19(10-7-16)25-23-26-21-11-8-17(13-22(21)28-23)18-12-20(27-2)15-24-14-18/h6-15H,3-5H2,1-2H3,(H,25,26)
InChIKeyJDFBGKMTUYHWFM-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.45
Rot. Bonds7

About N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine

N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine (PubChem CID 88563814) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
PubChem CID88563814
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
SMILESCCCCc1ccc(Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)cc1
InChIInChI=1S/C23H23N3OS/c1-3-4-5-16-6-9-19(10-7-16)25-23-26-21-11-8-17(13-22(21)28-23)18-12-20(27-2)15-24-14-18/h6-15H,3-5H2,1-2H3,(H,25,26)
InChIKeyJDFBGKMTUYHWFM-UHFFFAOYSA-N
XLogP6.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine (CID 88563814) is N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine is CCCCc1ccc(Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine?
The InChIKey is JDFBGKMTUYHWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-4-5-16-6-9-19(10-7-16)25-23-26-21-11-8-17(13-22(21)28-23)18-12-20(27-2)15-24-14-18/h6-15H,3-5H2,1-2H3,(H,25,26).
What are the key properties of N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine?
N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine has a molecular weight of 389.52 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 88563814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).