N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C11H12N4O4S2 — CID 123835386

IUPACN-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(S(=O)(=O)NO)s1
InChIInChI=1S/C11H12N4O4S2/c16-9(7-6-8-4-2-1-3-5-8)12-10-13-14-11(20-10)21(18,19)15-17/h1-5,15,17H,6-7H2,(H,12,13,16)
InChIKeyVMOPKTBQHQDPCY-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.78
Rot. Bonds6

About N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 123835386) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID123835386
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC NameN-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(S(=O)(=O)NO)s1
InChIInChI=1S/C11H12N4O4S2/c16-9(7-6-8-4-2-1-3-5-8)12-10-13-14-11(20-10)21(18,19)15-17/h1-5,15,17H,6-7H2,(H,12,13,16)
InChIKeyVMOPKTBQHQDPCY-UHFFFAOYSA-N
XLogP0.78
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 123835386) is N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nnc(S(=O)(=O)NO)s1.
What is the InChIKey of N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is VMOPKTBQHQDPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c16-9(7-6-8-4-2-1-3-5-8)12-10-13-14-11(20-10)21(18,19)15-17/h1-5,15,17H,6-7H2,(H,12,13,16).
What are the key properties of N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 328.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxysulfamoyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 123835386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).