2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole

C20H21FN2OS — CID 9388599

IUPAC2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(F)cc1CN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-16(21)11-15(18)13-23-10-4-5-14(12-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m1/s1
InChIKeyJLIKUJKILLKENA-CQSZACIVSA-N
MW356.47 g/mol
LogP4.82
Rot. Bonds4

About 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole

2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole (PubChem CID 9388599) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
PubChem CID9388599
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(F)cc1CN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-16(21)11-15(18)13-23-10-4-5-14(12-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m1/s1
InChIKeyJLIKUJKILLKENA-CQSZACIVSA-N
XLogP4.82
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
Jnj-26993135
CID 11245596
2-(2-Methoxyphenyl)benzothiazole
CID 95764
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
3-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 11315811
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-ol
CID 11416924
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901587

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole (CID 9388599) is 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole is COc1ccc(F)cc1CN1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The InChIKey is JLIKUJKILLKENA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-24-18-9-8-16(21)11-15(18)13-23-10-4-5-14(12-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole has a molecular weight of 356.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).