N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

C19H27N3O3S — CID 91821014

IUPACN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
SMILESCSCCC(CO)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N3O3S/c1-13(2)11-22-19(25)16-7-5-4-6-15(16)17(21-22)10-18(24)20-14(12-23)8-9-26-3/h4-7,13-14,23H,8-12H2,1-3H3,(H,20,24)
InChIKeyGUOXRDKOWPCGBV-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.83
Rot. Bonds9

About N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide (PubChem CID 91821014) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
PubChem CID91821014
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
SMILESCSCCC(CO)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N3O3S/c1-13(2)11-22-19(25)16-7-5-4-6-15(16)17(21-22)10-18(24)20-14(12-23)8-9-26-3/h4-7,13-14,23H,8-12H2,1-3H3,(H,20,24)
InChIKeyGUOXRDKOWPCGBV-UHFFFAOYSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide (CID 91821014) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide.
What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide is CSCCC(CO)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The InChIKey is GUOXRDKOWPCGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-13(2)11-22-19(25)16-7-5-4-6-15(16)17(21-22)10-18(24)20-14(12-23)8-9-26-3/h4-7,13-14,23H,8-12H2,1-3H3,(H,20,24).
What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide has a molecular weight of 377.51 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide is sourced from PubChem (CID 91821014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).