2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

C15H17BrN4O3S2 — CID 22517528

IUPAC2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1
InChIInChI=1S/C15H17BrN4O3S2/c1-10-6-8-20(9-7-10)25(22,23)15-19-18-14(24-15)17-13(21)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKeyWJXOAIYIBNJNFY-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.97
Rot. Bonds4

About 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide

2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22517528) has the molecular formula C15H17BrN4O3S2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22517528
Molecular FormulaC15H17BrN4O3S2
Molecular Weight445.36 g/mol
Exact Mass443.99
IUPAC Name2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1
InChIInChI=1S/C15H17BrN4O3S2/c1-10-6-8-20(9-7-10)25(22,23)15-19-18-14(24-15)17-13(21)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKeyWJXOAIYIBNJNFY-UHFFFAOYSA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide (CID 22517528) is 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1.
What is the InChIKey of 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WJXOAIYIBNJNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3S2/c1-10-6-8-20(9-7-10)25(22,23)15-19-18-14(24-15)17-13(21)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,18,21).
What are the key properties of 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 445.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22517528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).