3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C14H15BrN4O3S2 — CID 22517503

IUPAC3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN4O3S2/c15-11-6-4-5-10(9-11)12(20)16-13-17-18-14(23-13)24(21,22)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H,16,17,20)
InChIKeyJCOQBTBWSPWIDT-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.73
Rot. Bonds4

About 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 22517503) has the molecular formula C14H15BrN4O3S2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID22517503
Molecular FormulaC14H15BrN4O3S2
Molecular Weight431.34 g/mol
Exact Mass429.98
IUPAC Name3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN4O3S2/c15-11-6-4-5-10(9-11)12(20)16-13-17-18-14(23-13)24(21,22)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H,16,17,20)
InChIKeyJCOQBTBWSPWIDT-UHFFFAOYSA-N
XLogP2.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-Sulfamoyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 394898
2-Bromo-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017329
4-Fluoro-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017549
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017550
N-[5-(1-azepanylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-bromobenzamide
CID 16017558
3-methyl-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017559
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-bromobenzamide
CID 16017560
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-fluorobenzamide
CID 16017564
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-methylbenzamide
CID 16017568
3-fluoro-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017583
4-Fluoro-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017585
N-[5-(1-azepanylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-bromobenzamide
CID 16017586

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 22517503) is 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JCOQBTBWSPWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3S2/c15-11-6-4-5-10(9-11)12(20)16-13-17-18-14(23-13)24(21,22)19-7-2-1-3-8-19/h4-6,9H,1-3,7-8H2,(H,16,17,20).
What are the key properties of 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 431.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 22517503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).