2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

C22H21FN3OS+ — CID 9042044

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2/p+1
InChIKeyXZZMJYXXRLJCCM-UHFFFAOYSA-O
MW394.50 g/mol
LogP4.05
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 9042044) has the molecular formula C22H21FN3OS+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID9042044
Molecular FormulaC22H21FN3OS+
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2/p+1
InChIKeyXZZMJYXXRLJCCM-UHFFFAOYSA-O
XLogP4.05
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570528
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 44522135
6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
2,4-dimethyl-N-[[5-methyl-2-[3-(pyridine-2-carbonylamino)phenyl]-1,3-oxazol-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 42322592
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)propan-2-amine
CID 71869006
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
N-[4-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]thiazole-2-carboxamide
CID 163367405
3-(benzo[d]oxazol-2-yl)-3-(4-fluorophenyl)-N-(thiazol-2-ylmethyl) propanamide
CID 172432687
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3-oxazole
CID 102452120
N-(1,3-benzothiazol-2-yl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590688

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 9042044) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is XZZMJYXXRLJCCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2/p+1.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 394.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 9042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).