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

C22H26N3OS+ — CID 7435567

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1
InChIInChI=1S/C22H25N3OS/c1-15-7-8-18(16(2)13-15)23-21(26)14-25-11-9-17(10-12-25)22-24-19-5-3-4-6-20(19)27-22/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,26)/p+1
InChIKeyCMMSABDURCYRDP-UHFFFAOYSA-O
MW380.54 g/mol
LogP3.31
Rot. Bonds4

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

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 7435567) has the molecular formula C22H26N3OS+ and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID7435567
Molecular FormulaC22H26N3OS+
Molecular Weight380.54 g/mol
Exact Mass380.18
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1
InChIInChI=1S/C22H25N3OS/c1-15-7-8-18(16(2)13-15)23-21(26)14-25-11-9-17(10-12-25)22-24-19-5-3-4-6-20(19)27-22/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,26)/p+1
InChIKeyCMMSABDURCYRDP-UHFFFAOYSA-O
XLogP3.31
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.31
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-(2,4,6-trimethylphenyl)acetamide
CID 7435523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9337372
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
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)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2700135
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 9337200
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide (CID 7435567) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is CMMSABDURCYRDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3OS/c1-15-7-8-18(16(2)13-15)23-21(26)14-25-11-9-17(10-12-25)22-24-19-5-3-4-6-20(19)27-22/h3-8,13,17H,9-12,14H2,1-2H3,(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-dimethylphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 380.54 g/mol, XLogP of 3.31, 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-dimethylphenyl)acetamide is sourced from PubChem (CID 7435567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).