2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

C23H28N3OS+ — CID 7435523

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1
InChIInChI=1S/C23H27N3OS/c1-15-12-16(2)22(17(3)13-15)25-21(27)14-26-10-8-18(9-11-26)23-24-19-6-4-5-7-20(19)28-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,25,27)/p+1
InChIKeyHWZGCFIAVKYLJL-UHFFFAOYSA-O
MW394.56 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 7435523) has the molecular formula C23H28N3OS+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID7435523
Molecular FormulaC23H28N3OS+
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1
InChIInChI=1S/C23H27N3OS/c1-15-12-16(2)22(17(3)13-15)25-21(27)14-26-10-8-18(9-11-26)23-24-19-6-4-5-7-20(19)28-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,25,27)/p+1
InChIKeyHWZGCFIAVKYLJL-UHFFFAOYSA-O
XLogP3.62
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.62
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-dimethylphenyl)acetamide
CID 7435567
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
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-(2,4-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
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-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 7435523) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(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-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is HWZGCFIAVKYLJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3OS/c1-15-12-16(2)22(17(3)13-15)25-21(27)14-26-10-8-18(9-11-26)23-24-19-6-4-5-7-20(19)28-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,25,27)/p+1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 394.56 g/mol, XLogP of 3.62, 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-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 7435523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).