2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide

C19H22N3O2S+ — CID 9388771

IUPAC2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(C[NH+]1CCC[C@@H](c2nc3ccccc3s2)C1)NCc1ccco1
InChIInChI=1S/C19H21N3O2S/c23-18(20-11-15-6-4-10-24-15)13-22-9-3-5-14(12-22)19-21-16-7-1-2-8-17(16)25-19/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,20,23)/p+1/t14-/m1/s1
InChIKeySAPBJAHYAUBCBB-CQSZACIVSA-O
MW356.47 g/mol
LogP1.97
Rot. Bonds5

About 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 9388771) has the molecular formula C19H22N3O2S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID9388771
Molecular FormulaC19H22N3O2S+
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(C[NH+]1CCC[C@@H](c2nc3ccccc3s2)C1)NCc1ccco1
InChIInChI=1S/C19H21N3O2S/c23-18(20-11-15-6-4-10-24-15)13-22-9-3-5-14(12-22)19-21-16-7-1-2-8-17(16)25-19/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,20,23)/p+1/t14-/m1/s1
InChIKeySAPBJAHYAUBCBB-CQSZACIVSA-O
XLogP1.97
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
CID 1430511
N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate
CID 8653063

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 9388771) is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide is O=C(C[NH+]1CCC[C@@H](c2nc3ccccc3s2)C1)NCc1ccco1.
What is the InChIKey of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SAPBJAHYAUBCBB-CQSZACIVSA-O. The full InChI is InChI=1S/C19H21N3O2S/c23-18(20-11-15-6-4-10-24-15)13-22-9-3-5-14(12-22)19-21-16-7-1-2-8-17(16)25-19/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,20,23)/p+1/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 356.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 9388771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).