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

C19H26N3O3S2+ — CID 9337200

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S2/c1-19(8-11-27(24,25)13-19)21-17(23)12-22-9-6-14(7-10-22)18-20-15-4-2-3-5-16(15)26-18/h2-5,14H,6-13H2,1H3,(H,21,23)/p+1/t19-/m0/s1
InChIKeyXYFLWQRSJHGDOJ-IBGZPJMESA-O
MW408.57 g/mol
LogP0.75
Rot. Bonds4

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

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9337200) has the molecular formula C19H26N3O3S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9337200
Molecular FormulaC19H26N3O3S2+
Molecular Weight408.57 g/mol
Exact Mass408.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S2/c1-19(8-11-27(24,25)13-19)21-17(23)12-22-9-6-14(7-10-22)18-20-15-4-2-3-5-16(15)26-18/h2-5,14H,6-13H2,1H3,(H,21,23)/p+1/t19-/m0/s1
InChIKeyXYFLWQRSJHGDOJ-IBGZPJMESA-O
XLogP0.75
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.75
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
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-(2,6-difluorophenyl)acetamide
CID 9438364
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-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-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895823
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-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 9337200) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XYFLWQRSJHGDOJ-IBGZPJMESA-O. The full InChI is InChI=1S/C19H25N3O3S2/c1-19(8-11-27(24,25)13-19)21-17(23)12-22-9-6-14(7-10-22)18-20-15-4-2-3-5-16(15)26-18/h2-5,14H,6-13H2,1H3,(H,21,23)/p+1/t19-/m0/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 0.75, 4 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9337200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).