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

C21H32N4OS+2 — CID 8679886

IUPAC2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
SMILESCC[NH+]1CCC(NC(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H30N4OS/c1-2-24-12-9-17(10-13-24)22-20(26)15-25-11-5-6-16(14-25)21-23-18-7-3-4-8-19(18)27-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3,(H,22,26)/p+2/t16-/m1/s1
InChIKeyGMPNDHUERXHJBZ-MRXNPFEDSA-P
MW388.58 g/mol
LogP0.24
Rot. Bonds5

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

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide (PubChem CID 8679886) has the molecular formula C21H32N4OS+2 and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
PubChem CID8679886
Molecular FormulaC21H32N4OS+2
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
SMILESCC[NH+]1CCC(NC(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H30N4OS/c1-2-24-12-9-17(10-13-24)22-20(26)15-25-11-5-6-16(14-25)21-23-18-7-3-4-8-19(18)27-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3,(H,22,26)/p+2/t16-/m1/s1
InChIKeyGMPNDHUERXHJBZ-MRXNPFEDSA-P
XLogP0.24
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
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-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide (CID 8679886) is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide is CC[NH+]1CCC(NC(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)CC1.
What is the InChIKey of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is GMPNDHUERXHJBZ-MRXNPFEDSA-P. The full InChI is InChI=1S/C21H30N4OS/c1-2-24-12-9-17(10-13-24)22-20(26)15-25-11-5-6-16(14-25)21-23-18-7-3-4-8-19(18)27-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3,(H,22,26)/p+2/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide?
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 388.58 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-(1-ethylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 8679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).