2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide

C18H26N3OS+ — CID 7435606

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-18(2,3)20-16(22)12-21-10-8-13(9-11-21)17-19-14-6-4-5-7-15(14)23-17/h4-7,13H,8-12H2,1-3H3,(H,20,22)/p+1
InChIKeyPSCUAYXKBVXWFH-UHFFFAOYSA-O
MW332.49 g/mol
LogP1.97
Rot. Bonds3

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

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide (PubChem CID 7435606) has the molecular formula C18H26N3OS+ and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
PubChem CID7435606
Molecular FormulaC18H26N3OS+
Molecular Weight332.49 g/mol
Exact Mass332.18
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-18(2,3)20-16(22)12-21-10-8-13(9-11-21)17-19-14-6-4-5-7-15(14)23-17/h4-7,13H,8-12H2,1-3H3,(H,20,22)/p+1
InChIKeyPSCUAYXKBVXWFH-UHFFFAOYSA-O
XLogP1.97
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.97
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-(2,6-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
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
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
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]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide (CID 7435606) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide?
The InChIKey is PSCUAYXKBVXWFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3OS/c1-18(2,3)20-16(22)12-21-10-8-13(9-11-21)17-19-14-6-4-5-7-15(14)23-17/h4-7,13H,8-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide has a molecular weight of 332.49 g/mol, XLogP of 1.97, 3 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-tert-butylacetamide is sourced from PubChem (CID 7435606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).