2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H18N6O4S2 — CID 100525612

IUPAC2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1
InChIInChI=1S/C20H18N6O4S2/c1-13-8-6-7-11-15(13)18(27)22-19-23-24-20(31-19)32(28,29)26(2)12-16-21-17(25-30-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,22,23,27)
InChIKeyRKTGKLGVERBUQJ-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.97
Rot. Bonds7

About 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100525612) has the molecular formula C20H18N6O4S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100525612
Molecular FormulaC20H18N6O4S2
Molecular Weight470.54 g/mol
Exact Mass470.08
IUPAC Name2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1
InChIInChI=1S/C20H18N6O4S2/c1-13-8-6-7-11-15(13)18(27)22-19-23-24-20(31-19)32(28,29)26(2)12-16-21-17(25-30-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,22,23,27)
InChIKeyRKTGKLGVERBUQJ-UHFFFAOYSA-N
XLogP2.97
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100691514
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100605674
2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760227
2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100628997
2-chloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100616679
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921610
N-[4-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]phenyl]acetamide
CID 6485283
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921588
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510294
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 20921621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100525612) is 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1.
What is the InChIKey of 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RKTGKLGVERBUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S2/c1-13-8-6-7-11-15(13)18(27)22-19-23-24-20(31-19)32(28,29)26(2)12-16-21-17(25-30-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,22,23,27).
What are the key properties of 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 470.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100525612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).