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

C23H28N3O3S+ — CID 9337588

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-8-7-16(13-20(19)29-2)14-24-22(27)15-26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyOLXVLZVJFCFCEW-UHFFFAOYSA-O
MW426.56 g/mol
LogP2.39
Rot. Bonds7

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

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 9337588) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID9337588
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-8-7-16(13-20(19)29-2)14-24-22(27)15-26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyOLXVLZVJFCFCEW-UHFFFAOYSA-O
XLogP2.39
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
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-(2,4,6-trimethylphenyl)acetamide
CID 7435523
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
CID 1430503
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9337372
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 9337588) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is OLXVLZVJFCFCEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-28-19-8-7-16(13-20(19)29-2)14-24-22(27)15-26-11-9-17(10-12-26)23-25-18-5-3-4-6-21(18)30-23/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 426.56 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9337588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).