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

C22H19N3O2S — CID 59327180

IUPACN-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@H]2CCCO2)c1
InChIInChI=1S/C22H19N3O2S/c1-2-8-20-18(6-1)25-22(28-20)24-15-9-11-16(12-10-15)27-21-17(5-3-13-23-21)19-7-4-14-26-19/h1-3,5-6,8-13,19H,4,7,14H2,(H,24,25)/t19-/m1/s1
InChIKeyZMBYQBZFZJGUTJ-LJQANCHMSA-N
MW389.48 g/mol
LogP6.08
Rot. Bonds5

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

N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327180) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327180
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@H]2CCCO2)c1
InChIInChI=1S/C22H19N3O2S/c1-2-8-20-18(6-1)25-22(28-20)24-15-9-11-16(12-10-15)27-21-17(5-3-13-23-21)19-7-4-14-26-19/h1-3,5-6,8-13,19H,4,7,14H2,(H,24,25)/t19-/m1/s1
InChIKeyZMBYQBZFZJGUTJ-LJQANCHMSA-N
XLogP6.08
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327180) is N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@H]2CCCO2)c1.
What is the InChIKey of N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZMBYQBZFZJGUTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-8-20-18(6-1)25-22(28-20)24-15-9-11-16(12-10-15)27-21-17(5-3-13-23-21)19-7-4-14-26-19/h1-3,5-6,8-13,19H,4,7,14H2,(H,24,25)/t19-/m1/s1.
What are the key properties of N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 389.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2R)-oxolan-2-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).