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

C24H24N4O2S — CID 59326791

IUPACN-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H24N4O2S/c1-29-18-12-15-28(16-13-18)21-6-4-14-25-23(21)30-19-10-8-17(9-11-19)26-24-27-20-5-2-3-7-22(20)31-24/h2-11,14,18H,12-13,15-16H2,1H3,(H,26,27)
InChIKeyQNINDYFPZWROJN-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.84
Rot. Bonds6

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

N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59326791) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59326791
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H24N4O2S/c1-29-18-12-15-28(16-13-18)21-6-4-14-25-23(21)30-19-10-8-17(9-11-19)26-24-27-20-5-2-3-7-22(20)31-24/h2-11,14,18H,12-13,15-16H2,1H3,(H,26,27)
InChIKeyQNINDYFPZWROJN-UHFFFAOYSA-N
XLogP5.84
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59326791) is N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is COC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is QNINDYFPZWROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-29-18-12-15-28(16-13-18)21-6-4-14-25-23(21)30-19-10-8-17(9-11-19)26-24-27-20-5-2-3-7-22(20)31-24/h2-11,14,18H,12-13,15-16H2,1H3,(H,26,27).
What are the key properties of N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 432.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-methoxypiperidin-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59326791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).