2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

C27H26N4O2S — CID 122196374

IUPAC2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1
InChIInChI=1S/C27H26N4O2S/c1-4-9-25-22(6-1)26(29-34-25)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)27-28-23-7-2-3-8-24(23)33-27/h1-4,6-13H,5,14-19H2
InChIKeyOTHIKKZLZJYTPI-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.70
Rot. Bonds7

About 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196374) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196374
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1
InChIInChI=1S/C27H26N4O2S/c1-4-9-25-22(6-1)26(29-34-25)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)27-28-23-7-2-3-8-24(23)33-27/h1-4,6-13H,5,14-19H2
InChIKeyOTHIKKZLZJYTPI-UHFFFAOYSA-N
XLogP5.70
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
CID 57335013
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one
CID 57334706
3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
CID 91840906
7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 86275199
3-(4-methylpiperazin-1-yl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-benzothiazole
CID 44525716
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride
CID 18986064
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 72946732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (CID 122196374) is 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is OTHIKKZLZJYTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-4-9-25-22(6-1)26(29-34-25)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)27-28-23-7-2-3-8-24(23)33-27/h1-4,6-13H,5,14-19H2.
What are the key properties of 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 470.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).