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

C22H20FN3OS — CID 9044217

IUPAC2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-9-7-15(8-10-17)19-12-24-21(27-19)14-26-11-3-4-16(13-26)22-25-18-5-1-2-6-20(18)28-22/h1-2,5-10,12,16H,3-4,11,13-14H2/t16-/m0/s1
InChIKeyKOWKPXGAGYAEJM-INIZCTEOSA-N
MW393.49 g/mol
LogP5.47
Rot. Bonds4

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

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 9044217) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID9044217
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-9-7-15(8-10-17)19-12-24-21(27-19)14-26-11-3-4-16(13-26)22-25-18-5-1-2-6-20(18)28-22/h1-2,5-10,12,16H,3-4,11,13-14H2/t16-/m0/s1
InChIKeyKOWKPXGAGYAEJM-INIZCTEOSA-N
XLogP5.47
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 44522135
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
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
3-(benzo[d]oxazol-2-yl)-3-(4-fluorophenyl)-N-(thiazol-2-ylmethyl) propanamide
CID 172432687
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 9206624
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-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 9044217) is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(CN3CCC[C@H](c4nc5ccccc5s4)C3)o2)cc1.
What is the InChIKey of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is KOWKPXGAGYAEJM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN3OS/c23-17-9-7-15(8-10-17)19-12-24-21(27-19)14-26-11-3-4-16(13-26)22-25-18-5-1-2-6-20(18)28-22/h1-2,5-10,12,16H,3-4,11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 393.49 g/mol, XLogP of 5.47, 4 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]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 9044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).