N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C16H22N4O3S — CID 91822050

IUPACN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCSCCC(CO)NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H22N4O3S/c1-24-10-8-12(11-21)17-15(22)7-4-9-20-16(23)13-5-2-3-6-14(13)18-19-20/h2-3,5-6,12,21H,4,7-11H2,1H3,(H,17,22)
InChIKeyRESXPRLSXSYUAZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.80
Rot. Bonds9

About N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 91822050) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID91822050
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCSCCC(CO)NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H22N4O3S/c1-24-10-8-12(11-21)17-15(22)7-4-9-20-16(23)13-5-2-3-6-14(13)18-19-20/h2-3,5-6,12,21H,4,7-11H2,1H3,(H,17,22)
InChIKeyRESXPRLSXSYUAZ-UHFFFAOYSA-N
XLogP0.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide with MolForge

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Related Compounds

N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 71828310
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91638736
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 124862337
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 91822050) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CSCCC(CO)NC(=O)CCCn1nnc2ccccc2c1=O.
What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is RESXPRLSXSYUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-24-10-8-12(11-21)17-15(22)7-4-9-20-16(23)13-5-2-3-6-14(13)18-19-20/h2-3,5-6,12,21H,4,7-11H2,1H3,(H,17,22).
What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 350.44 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 91822050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).