N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide

C20H18N6O2S — CID 45495848

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(-n3nnc4ccccc4c3=O)cc2)s1
InChIInChI=1S/C20H18N6O2S/c1-20(2,3)18-23-24-19(29-18)21-16(27)12-8-10-13(11-9-12)26-17(28)14-6-4-5-7-15(14)22-25-26/h4-11H,1-3H3,(H,21,24,27)
InChIKeyCUFKPJGBFYMGKY-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.18
Rot. Bonds3

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide (PubChem CID 45495848) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide
PubChem CID45495848
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(-n3nnc4ccccc4c3=O)cc2)s1
InChIInChI=1S/C20H18N6O2S/c1-20(2,3)18-23-24-19(29-18)21-16(27)12-8-10-13(11-9-12)26-17(28)14-6-4-5-7-15(14)22-25-26/h4-11H,1-3H3,(H,21,24,27)
InChIKeyCUFKPJGBFYMGKY-UHFFFAOYSA-N
XLogP3.18
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776818
N-(2,2-dimethoxyethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide
CID 23793580
3-benzamido-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4563108
4-(2-methyl-4-oxoquinazolin-3-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624561
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
3-(4-propan-2-ylphenyl)-1,2,3-benzotriazin-4-one
CID 2806547
5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 92595661
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide
CID 49162463
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45493521
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide (CID 45495848) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide is CC(C)(C)c1nnc(NC(=O)c2ccc(-n3nnc4ccccc4c3=O)cc2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide?
The InChIKey is CUFKPJGBFYMGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-20(2,3)18-23-24-19(29-18)21-16(27)12-8-10-13(11-9-12)26-17(28)14-6-4-5-7-15(14)22-25-26/h4-11H,1-3H3,(H,21,24,27).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide is sourced from PubChem (CID 45495848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).