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

C23H21N3O2S — CID 59327248

IUPACN-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@@H]2CCCCO2)c1
InChIInChI=1S/C23H21N3O2S/c1-2-9-21-19(7-1)26-23(29-21)25-16-10-12-17(13-11-16)28-22-18(6-5-14-24-22)20-8-3-4-15-27-20/h1-2,5-7,9-14,20H,3-4,8,15H2,(H,25,26)/t20-/m0/s1
InChIKeyKWSLQEHCGBMFBH-FQEVSTJZSA-N
MW403.51 g/mol
LogP6.47
Rot. Bonds5

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

N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327248) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327248
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@@H]2CCCCO2)c1
InChIInChI=1S/C23H21N3O2S/c1-2-9-21-19(7-1)26-23(29-21)25-16-10-12-17(13-11-16)28-22-18(6-5-14-24-22)20-8-3-4-15-27-20/h1-2,5-7,9-14,20H,3-4,8,15H2,(H,25,26)/t20-/m0/s1
InChIKeyKWSLQEHCGBMFBH-FQEVSTJZSA-N
XLogP6.47
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 ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327248) is N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@@H]2CCCCO2)c1.
What is the InChIKey of N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is KWSLQEHCGBMFBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-9-21-19(7-1)26-23(29-21)25-16-10-12-17(13-11-16)28-22-18(6-5-14-24-22)20-8-3-4-15-27-20/h1-2,5-7,9-14,20H,3-4,8,15H2,(H,25,26)/t20-/m0/s1.
What are the key properties of N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 403.51 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2S)-oxan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).