N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide

C22H20N4OS — CID 16547310

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H20N4OS/c1-15-8-9-16(2)26(15)19-12-10-18(11-13-19)21(27)23-22-25-24-20(28-22)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,23,25,27)
InChIKeyVZMOKQQMUOLYHB-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.79
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 16547310) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID16547310
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H20N4OS/c1-15-8-9-16(2)26(15)19-12-10-18(11-13-19)21(27)23-22-25-24-20(28-22)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,23,25,27)
InChIKeyVZMOKQQMUOLYHB-UHFFFAOYSA-N
XLogP4.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
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N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 4800714
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 16547310) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is VZMOKQQMUOLYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-15-8-9-16(2)26(15)19-12-10-18(11-13-19)21(27)23-22-25-24-20(28-22)14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,23,25,27).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 388.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 16547310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).