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

C22H21N3OS — CID 17432180

IUPAC2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(CN3CCCC(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
InChIKeyVBLROHOMQQDVHJ-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.33
Rot. Bonds4

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

2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 17432180) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID17432180
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(CN3CCCC(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
InChIKeyVBLROHOMQQDVHJ-UHFFFAOYSA-N
XLogP5.33
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 17432180) is 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole is c1ccc(-c2cnc(CN3CCCC(c4nc5ccccc5s4)C3)o2)cc1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is VBLROHOMQQDVHJ-UHFFFAOYSA-N. 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.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 375.50 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 17432180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).