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

C24H18N4O2S — CID 59326997

IUPACN-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1cnccc1-c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N4O2S/c1-29-21-15-25-14-12-18(21)19-5-4-13-26-23(19)30-17-10-8-16(9-11-17)27-24-28-20-6-2-3-7-22(20)31-24/h2-15H,1H3,(H,27,28)
InChIKeyHWNDQGJOSDUASO-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.30
Rot. Bonds6

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

N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59326997) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59326997
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1cnccc1-c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N4O2S/c1-29-21-15-25-14-12-18(21)19-5-4-13-26-23(19)30-17-10-8-16(9-11-17)27-24-28-20-6-2-3-7-22(20)31-24/h2-15H,1H3,(H,27,28)
InChIKeyHWNDQGJOSDUASO-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-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59326997) is N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is COc1cnccc1-c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is HWNDQGJOSDUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-29-21-15-25-14-12-18(21)19-5-4-13-26-23(19)30-17-10-8-16(9-11-17)27-24-28-20-6-2-3-7-22(20)31-24/h2-15H,1H3,(H,27,28).
What are the key properties of N-[4-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(3-methoxy-4-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-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59326997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).