4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

C22H25N3O3S — CID 55389136

IUPAC4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(Cc2cccs2)CC2CCCO2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-15(2)25-21(26)19-10-4-3-9-18(19)20(23-25)22(27)24(13-16-7-5-11-28-16)14-17-8-6-12-29-17/h3-4,6,8-10,12,15-16H,5,7,11,13-14H2,1-2H3
InChIKeyLVKLXEKYPHEENL-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.86
Rot. Bonds6

About 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (PubChem CID 55389136) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
PubChem CID55389136
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(Cc2cccs2)CC2CCCO2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-15(2)25-21(26)19-10-4-3-9-18(19)20(23-25)22(27)24(13-16-7-5-11-28-16)14-17-8-6-12-29-17/h3-4,6,8-10,12,15-16H,5,7,11,13-14H2,1-2H3
InChIKeyLVKLXEKYPHEENL-UHFFFAOYSA-N
XLogP3.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 94489587
4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 51189856
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35541317
2-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 54869237
2-(azetidin-3-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 116676200
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
3-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 54869247
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
4-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55520684
4-[methyl(propan-2-yl)sulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55507704
3-ethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
CID 51966517

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (CID 55389136) is 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is CC(C)n1nc(C(=O)N(Cc2cccs2)CC2CCCO2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The InChIKey is LVKLXEKYPHEENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)25-21(26)19-10-4-3-9-18(19)20(23-25)22(27)24(13-16-7-5-11-28-16)14-17-8-6-12-29-17/h3-4,6,8-10,12,15-16H,5,7,11,13-14H2,1-2H3.
What are the key properties of 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 55389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).