2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

C20H19N3OS — CID 9348819

IUPAC2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCC[C@H](c4nc5ccccc5s4)C3)nc2c1
InChIInChI=1S/C20H19N3OS/c1-3-9-17-15(7-1)21-19(24-17)13-23-11-5-6-14(12-23)20-22-16-8-2-4-10-18(16)25-20/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1
InChIKeyZIZIXFSOLVCOOO-AWEZNQCLSA-N
MW349.46 g/mol
LogP4.82
Rot. Bonds3

About 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 9348819) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID9348819
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCC[C@H](c4nc5ccccc5s4)C3)nc2c1
InChIInChI=1S/C20H19N3OS/c1-3-9-17-15(7-1)21-19(24-17)13-23-11-5-6-14(12-23)20-22-16-8-2-4-10-18(16)25-20/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1
InChIKeyZIZIXFSOLVCOOO-AWEZNQCLSA-N
XLogP4.82
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991
3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 17440714
2-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 154774777
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 8933015
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
5-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 8653357

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (CID 9348819) is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is c1ccc2oc(CN3CCC[C@H](c4nc5ccccc5s4)C3)nc2c1.
What is the InChIKey of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is ZIZIXFSOLVCOOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-3-9-17-15(7-1)21-19(24-17)13-23-11-5-6-14(12-23)20-22-16-8-2-4-10-18(16)25-20/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1.
What are the key properties of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 349.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 9348819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).