3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide

C21H24N4O3S2 — CID 78830213

IUPAC3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CCN2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C21H24N4O3S2/c22-30(27,28)16-7-5-6-15(14-16)23-20(26)11-13-25-12-4-3-9-18(25)21-24-17-8-1-2-10-19(17)29-21/h1-2,5-8,10,14,18H,3-4,9,11-13H2,(H,23,26)(H2,22,27,28)
InChIKeyHTLCNVYOQRHGFH-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.50
Rot. Bonds6

About 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide

3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 78830213) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID78830213
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CCN2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C21H24N4O3S2/c22-30(27,28)16-7-5-6-15(14-16)23-20(26)11-13-25-12-4-3-9-18(25)21-24-17-8-1-2-10-19(17)29-21/h1-2,5-8,10,14,18H,3-4,9,11-13H2,(H,23,26)(H2,22,27,28)
InChIKeyHTLCNVYOQRHGFH-UHFFFAOYSA-N
XLogP3.50
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-benzylpiperidin-1-yl)-N-(3-sulfamoylphenyl)propanamide
CID 56526547
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 9135283
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 86952115
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
methyl 3-[[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 51171318
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide (CID 78830213) is 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide is NS(=O)(=O)c1cccc(NC(=O)CCN2CCCCC2c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is HTLCNVYOQRHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c22-30(27,28)16-7-5-6-15(14-16)23-20(26)11-13-25-12-4-3-9-18(25)21-24-17-8-1-2-10-19(17)29-21/h1-2,5-8,10,14,18H,3-4,9,11-13H2,(H,23,26)(H2,22,27,28).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide?
3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 444.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 78830213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).