N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C19H23N3O4S — CID 134041268

IUPACN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-12(2)22-18(23)16-6-4-3-5-15(16)17(20-22)19(24)21(13-7-8-13)14-9-10-27(25,26)11-14/h3-6,12-14H,7-11H2,1-2H3
InChIKeyQYZTZNODSBSTDI-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.77
Rot. Bonds4

About N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 134041268) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID134041268
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4S/c1-12(2)22-18(23)16-6-4-3-5-15(16)17(20-22)19(24)21(13-7-8-13)14-9-10-27(25,26)11-14/h3-6,12-14H,7-11H2,1-2H3
InChIKeyQYZTZNODSBSTDI-UHFFFAOYSA-N
XLogP1.77
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55391956
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
N-benzyl-4-oxo-3-propan-2-yl-N-propylphthalazine-1-carboxamide
CID 51158044
N-ethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 94489587
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534857
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
CID 55452976
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 33092006
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71859626
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 134041268) is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)N(C2CC2)C2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is QYZTZNODSBSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12(2)22-18(23)16-6-4-3-5-15(16)17(20-22)19(24)21(13-7-8-13)14-9-10-27(25,26)11-14/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 134041268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).