(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

C19H20N4O4S2 — CID 51460579

IUPAC(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C19H20N4O4S2/c1-14(27-16-11-7-4-8-12-16)17(24)20-18-21-22-19(28-18)29(25,26)23(2)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21,24)/t14-/m0/s1
InChIKeyJQSRTLWQJFOBOO-AWEZNQCLSA-N
MW432.53 g/mol
LogP2.76
Rot. Bonds8

About (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (PubChem CID 51460579) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
PubChem CID51460579
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C19H20N4O4S2/c1-14(27-16-11-7-4-8-12-16)17(24)20-18-21-22-19(28-18)29(25,26)23(2)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21,24)/t14-/m0/s1
InChIKeyJQSRTLWQJFOBOO-AWEZNQCLSA-N
XLogP2.76
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
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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Related Compounds

(2R)-N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51435967
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
(2R)-N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460571
(2S)-2-phenoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7322515
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
(2S)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(4-methylphenoxy)propanamide
CID 2238568
2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921610
(2S)-2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 795494
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 27505737
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046233

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (CID 51460579) is (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is C[C@H](Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccccc2)s1.
What is the InChIKey of (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The InChIKey is JQSRTLWQJFOBOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-14(27-16-11-7-4-8-12-16)17(24)20-18-21-22-19(28-18)29(25,26)23(2)13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide has a molecular weight of 432.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 51460579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).