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

C22H22N3OS+ — CID 9388353

IUPAC2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(C[NH+]3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-7-16(8-3-1)19-13-23-21(26-19)15-25-12-6-9-17(14-25)22-24-18-10-4-5-11-20(18)27-22/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2/p+1/t17-/m0/s1
InChIKeyVBLROHOMQQDVHJ-KRWDZBQOSA-O
MW376.50 g/mol
LogP3.91
Rot. Bonds4

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

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 9388353) has the molecular formula C22H22N3OS+ and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID9388353
Molecular FormulaC22H22N3OS+
Molecular Weight376.50 g/mol
Exact Mass376.15
IUPAC Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(C[NH+]3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-7-16(8-3-1)19-13-23-21(26-19)15-25-12-6-9-17(14-25)22-24-18-10-4-5-11-20(18)27-22/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2/p+1/t17-/m0/s1
InChIKeyVBLROHOMQQDVHJ-KRWDZBQOSA-O
XLogP3.91
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9377883
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8680291
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 9388353) is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole is c1ccc(-c2cnc(C[NH+]3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1.
What is the InChIKey of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is VBLROHOMQQDVHJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H21N3OS/c1-2-7-16(8-3-1)19-13-23-21(26-19)15-25-12-6-9-17(14-25)22-24-18-10-4-5-11-20(18)27-22/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2/p+1/t17-/m0/s1.
What are the key properties of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 376.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 9388353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).