N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide

C16H19N3O4S — CID 17409229

IUPACN-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4S/c1-2-8-19-16(21)13-6-4-3-5-12(13)14(18-19)15(20)17-11-7-9-24(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,20)
InChIKeyWPZNOBZWGPTZNH-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.72
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 17409229) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID17409229
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4S/c1-2-8-19-16(21)13-6-4-3-5-12(13)14(18-19)15(20)17-11-7-9-24(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,20)
InChIKeyWPZNOBZWGPTZNH-UHFFFAOYSA-N
XLogP0.72
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 27710609
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 33092006
3-methyl-4-oxo-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264807
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55451386
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
4-oxo-3-phenyl-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264776

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide (CID 17409229) is N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is WPZNOBZWGPTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-8-19-16(21)13-6-4-3-5-12(13)14(18-19)15(20)17-11-7-9-24(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 17409229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).