4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine

C26H23FN4O2S — CID 134126888

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine
SMILESCOc1ccc(N2CCOCC2)c2sc(-c3nc4ccccc4n3Cc3ccc(F)cc3)nc12
InChIInChI=1S/C26H23FN4O2S/c1-32-22-11-10-21(30-12-14-33-15-13-30)24-23(22)29-26(34-24)25-28-19-4-2-3-5-20(19)31(25)16-17-6-8-18(27)9-7-17/h2-11H,12-16H2,1H3
InChIKeyATJNEUUUUGEETC-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.35
Rot. Bonds5

About 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine

4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine (PubChem CID 134126888) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine
PubChem CID134126888
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine
SMILESCOc1ccc(N2CCOCC2)c2sc(-c3nc4ccccc4n3Cc3ccc(F)cc3)nc12
InChIInChI=1S/C26H23FN4O2S/c1-32-22-11-10-21(30-12-14-33-15-13-30)24-23(22)29-26(34-24)25-28-19-4-2-3-5-20(19)31(25)16-17-6-8-18(27)9-7-17/h2-11H,12-16H2,1H3
InChIKeyATJNEUUUUGEETC-UHFFFAOYSA-N
XLogP5.35
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine?
The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine (CID 134126888) is 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine.
What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine?
The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine is COc1ccc(N2CCOCC2)c2sc(-c3nc4ccccc4n3Cc3ccc(F)cc3)nc12.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine?
The InChIKey is ATJNEUUUUGEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-32-22-11-10-21(30-12-14-33-15-13-30)24-23(22)29-26(34-24)25-28-19-4-2-3-5-20(19)31(25)16-17-6-8-18(27)9-7-17/h2-11H,12-16H2,1H3.
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine?
4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine has a molecular weight of 474.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-methoxy-1,3-benzothiazol-7-yl]morpholine is sourced from PubChem (CID 134126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).