N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide

C19H18N4O3S2 — CID 5027269

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3)cc2)s1
InChIInChI=1S/C19H18N4O3S2/c1-2-18-21-22-19(27-18)23-28(25,26)16-11-9-15(10-12-16)20-17(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,24)(H,22,23)
InChIKeyNBOSTAOGNMECKV-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.55
Rot. Bonds7

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 5027269) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
PubChem CID5027269
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3)cc2)s1
InChIInChI=1S/C19H18N4O3S2/c1-2-18-21-22-19(27-18)23-28(25,26)16-11-9-15(10-12-16)20-17(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,24)(H,22,23)
InChIKeyNBOSTAOGNMECKV-UHFFFAOYSA-N
XLogP3.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247461
(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247463
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1244336
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 16804484
(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066
(Z)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 2179282
N-[4-(acetylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 884609
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17320573
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide (CID 5027269) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3)cc2)s1.
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is NBOSTAOGNMECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-2-18-21-22-19(27-18)23-28(25,26)16-11-9-15(10-12-16)20-17(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,24)(H,22,23).
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5027269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).