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

C17H20N6O2S — CID 45491632

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C17H20N6O2S/c1-17(2,3)15-20-21-16(26-15)18-13(24)9-6-10-23-14(25)11-7-4-5-8-12(11)19-22-23/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,21,24)
InChIKeyCXZWPUKPJSEZLB-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.36
Rot. Bonds5

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 45491632) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 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)butanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID45491632
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCCn2nnc3ccccc3c2=O)s1
InChIInChI=1S/C17H20N6O2S/c1-17(2,3)15-20-21-16(26-15)18-13(24)9-6-10-23-14(25)11-7-4-5-8-12(11)19-22-23/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,21,24)
InChIKeyCXZWPUKPJSEZLB-UHFFFAOYSA-N
XLogP2.36
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34807050
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45493521
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 34111682
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4906819
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzamide
CID 45495848
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480

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)butanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 45491632) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
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)butanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CC(C)(C)c1nnc(NC(=O)CCCn2nnc3ccccc3c2=O)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)butanamide?
The InChIKey is CXZWPUKPJSEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-17(2,3)15-20-21-16(26-15)18-13(24)9-6-10-23-14(25)11-7-4-5-8-12(11)19-22-23/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,21,24).
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)butanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 372.45 g/mol, XLogP of 2.36, 5 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)butanamide is sourced from PubChem (CID 45491632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).