2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide

C20H20F2N3OS+ — CID 9337372

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3OS/c21-14-5-6-16(15(22)11-14)23-19(26)12-25-9-7-13(8-10-25)20-24-17-3-1-2-4-18(17)27-20/h1-6,11,13H,7-10,12H2,(H,23,26)/p+1
InChIKeyUPCSSBOBCMAPQM-UHFFFAOYSA-O
MW388.46 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 9337372) has the molecular formula C20H20F2N3OS+ and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID9337372
Molecular FormulaC20H20F2N3OS+
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3OS/c21-14-5-6-16(15(22)11-14)23-19(26)12-25-9-7-13(8-10-25)20-24-17-3-1-2-4-18(17)27-20/h1-6,11,13H,7-10,12H2,(H,23,26)/p+1
InChIKeyUPCSSBOBCMAPQM-UHFFFAOYSA-O
XLogP2.98
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9033203
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7435523
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide (CID 9337372) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide is O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is UPCSSBOBCMAPQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F2N3OS/c21-14-5-6-16(15(22)11-14)23-19(26)12-25-9-7-13(8-10-25)20-24-17-3-1-2-4-18(17)27-20/h1-6,11,13H,7-10,12H2,(H,23,26)/p+1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 388.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 9337372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).