2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole

C19H20FN2S+ — CID 9336654

IUPAC2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
SMILESFc1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H19FN2S/c20-16-5-3-4-14(12-16)13-22-10-8-15(9-11-22)19-21-17-6-1-2-7-18(17)23-19/h1-7,12,15H,8-11,13H2/p+1
InChIKeyHNXGMDIOKSTUBP-UHFFFAOYSA-O
MW327.45 g/mol
LogP3.40
Rot. Bonds3

About 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole

2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole (PubChem CID 9336654) has the molecular formula C19H20FN2S+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
PubChem CID9336654
Molecular FormulaC19H20FN2S+
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
SMILESFc1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H19FN2S/c20-16-5-3-4-14(12-16)13-22-10-8-15(9-11-22)19-21-17-6-1-2-7-18(17)23-19/h1-7,12,15H,8-11,13H2/p+1
InChIKeyHNXGMDIOKSTUBP-UHFFFAOYSA-O
XLogP3.40
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9337372
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2499294
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
CID 9170768

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole (CID 9336654) is 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole is Fc1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole?
The InChIKey is HNXGMDIOKSTUBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN2S/c20-16-5-3-4-14(12-16)13-22-10-8-15(9-11-22)19-21-17-6-1-2-7-18(17)23-19/h1-7,12,15H,8-11,13H2/p+1.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole?
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole has a molecular weight of 327.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 9336654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).