2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one

C21H22FN3O2S — CID 135312387

IUPAC2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)c1ccc(Oc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14(20(26)25-11-9-24(2)10-12-25)15-3-6-17(7-4-15)27-21-23-18-8-5-16(22)13-19(18)28-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLFNFWZWZMGJRKA-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.11
Rot. Bonds4

About 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one

2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 135312387) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID135312387
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)c1ccc(Oc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-14(20(26)25-11-9-24(2)10-12-25)15-3-6-17(7-4-15)27-21-23-18-8-5-16(22)13-19(18)28-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLFNFWZWZMGJRKA-UHFFFAOYSA-N
XLogP4.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 135312387) is 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(C)CC1)c1ccc(Oc2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is LFNFWZWZMGJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14(20(26)25-11-9-24(2)10-12-25)15-3-6-17(7-4-15)27-21-23-18-8-5-16(22)13-19(18)28-21/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 399.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 135312387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).