2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole

C20H21FN2OS — CID 9388179

IUPAC2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1F
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyGXTVLGUOGCAXDQ-OAHLLOKOSA-N
MW356.47 g/mol
LogP4.82
Rot. Bonds4

About 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole

2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole (PubChem CID 9388179) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
PubChem CID9388179
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1F
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyGXTVLGUOGCAXDQ-OAHLLOKOSA-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

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Related Compounds

2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135843393
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63855146
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole (CID 9388179) is 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole is COc1ccc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1F.
What is the InChIKey of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The InChIKey is GXTVLGUOGCAXDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole?
2-[(3R)-1-[(3-fluoro-4-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-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).