N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C21H23N5O5S2 — CID 100535795

IUPACN-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCOCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIInChI=1S/C21H23N5O5S2/c1-14-8-3-4-9-15(14)19(28)23-20-24-25-21(32-20)33(29,30)26-17-11-6-5-10-16(17)18(27)22-12-7-13-31-2/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyXSVHCENWOHVTJC-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.67
Rot. Bonds10

About N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 100535795) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID100535795
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC NameN-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCOCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIInChI=1S/C21H23N5O5S2/c1-14-8-3-4-9-15(14)19(28)23-20-24-25-21(32-20)33(29,30)26-17-11-6-5-10-16(17)18(27)22-12-7-13-31-2/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyXSVHCENWOHVTJC-UHFFFAOYSA-N
XLogP2.67
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517472
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-[[2-(methanesulfonamido)benzoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2230013
2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100648223
N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100517295
2-[(5-benzamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
CID 100549501
2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100514267

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 100535795) is N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1.
What is the InChIKey of N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is XSVHCENWOHVTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-14-8-3-4-9-15(14)19(28)23-20-24-25-21(32-20)33(29,30)26-17-11-6-5-10-16(17)18(27)22-12-7-13-31-2/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,22,27)(H,23,24,28).
What are the key properties of N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 489.58 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).