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

C23H21N3O2S — CID 59326961

IUPACN-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CCOCC2)c1
InChIInChI=1S/C23H21N3O2S/c1-2-6-21-20(5-1)26-23(29-21)25-17-7-9-18(10-8-17)28-22-19(4-3-13-24-22)16-11-14-27-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,25,26)
InChIKeyNYQRKBPJZGVWOL-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.12
Rot. Bonds5

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

N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59326961) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59326961
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CCOCC2)c1
InChIInChI=1S/C23H21N3O2S/c1-2-6-21-20(5-1)26-23(29-21)25-17-7-9-18(10-8-17)28-22-19(4-3-13-24-22)16-11-14-27-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,25,26)
InChIKeyNYQRKBPJZGVWOL-UHFFFAOYSA-N
XLogP6.12
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59326961) is N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CCOCC2)c1.
What is the InChIKey of N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is NYQRKBPJZGVWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-6-21-20(5-1)26-23(29-21)25-17-7-9-18(10-8-17)28-22-19(4-3-13-24-22)16-11-14-27-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,25,26).
What are the key properties of N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 403.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59326961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).