N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide

C19H19FN4O5S2 — CID 20921591

IUPACN-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C19H19FN4O5S2/c1-24(11-12-4-7-14(20)8-5-12)31(26,27)19-23-22-18(30-19)21-17(25)13-6-9-15(28-2)16(10-13)29-3/h4-10H,11H2,1-3H3,(H,21,22,25)
InChIKeyGQAVLPJVJQMIGG-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.77
Rot. Bonds8

About N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide

N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 20921591) has the molecular formula C19H19FN4O5S2 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
PubChem CID20921591
Molecular FormulaC19H19FN4O5S2
Molecular Weight466.52 g/mol
Exact Mass466.08
IUPAC NameN-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C19H19FN4O5S2/c1-24(11-12-4-7-14(20)8-5-12)31(26,27)19-23-22-18(30-19)21-17(25)13-6-9-15(28-2)16(10-13)29-3/h4-10H,11H2,1-3H3,(H,21,22,25)
InChIKeyGQAVLPJVJQMIGG-UHFFFAOYSA-N
XLogP2.77
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (CID 20921591) is N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is GQAVLPJVJQMIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S2/c1-24(11-12-4-7-14(20)8-5-12)31(26,27)19-23-22-18(30-19)21-17(25)13-6-9-15(28-2)16(10-13)29-3/h4-10H,11H2,1-3H3,(H,21,22,25).
What are the key properties of N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 466.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 20921591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).