N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C9H8BrN5O3S2 — CID 102820677

IUPACN-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Br)ccn2)s1
InChIInChI=1S/C9H8BrN5O3S2/c1-5(16)12-8-13-14-9(19-8)20(17,18)15-7-4-6(10)2-3-11-7/h2-4H,1H3,(H,11,15)(H,12,13,16)
InChIKeyVRTGQWWTQGKBBO-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.45
Rot. Bonds4

About N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 102820677) has the molecular formula C9H8BrN5O3S2 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID102820677
Molecular FormulaC9H8BrN5O3S2
Molecular Weight378.23 g/mol
Exact Mass376.93
IUPAC NameN-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Br)ccn2)s1
InChIInChI=1S/C9H8BrN5O3S2/c1-5(16)12-8-13-14-9(19-8)20(17,18)15-7-4-6(10)2-3-11-7/h2-4H,1H3,(H,11,15)(H,12,13,16)
InChIKeyVRTGQWWTQGKBBO-UHFFFAOYSA-N
XLogP1.45
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 102820677) is N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Br)ccn2)s1.
What is the InChIKey of N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VRTGQWWTQGKBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O3S2/c1-5(16)12-8-13-14-9(19-8)20(17,18)15-7-4-6(10)2-3-11-7/h2-4H,1H3,(H,11,15)(H,12,13,16).
What are the key properties of N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 378.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 102820677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).