N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

C22H24N4O3S2 — CID 3599557

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-3-26(4-2)31(28,29)19-13-10-17(11-14-19)12-15-20(27)23-22-25-24-21(30-22)16-18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27)
InChIKeyGEKFTMZNRVUVMI-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.81
Rot. Bonds9

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 3599557) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID3599557
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-3-26(4-2)31(28,29)19-13-10-17(11-14-19)12-15-20(27)23-22-25-24-21(30-22)16-18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27)
InChIKeyGEKFTMZNRVUVMI-UHFFFAOYSA-N
XLogP3.81
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17320573
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258
3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (CID 3599557) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is GEKFTMZNRVUVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-3-26(4-2)31(28,29)19-13-10-17(11-14-19)12-15-20(27)23-22-25-24-21(30-22)16-18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3599557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).