2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide

C27H26N2O4S — CID 55389170

IUPAC2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(Cc4cccs4)CC4CCCO4)cc3C2=O)c1
InChIInChI=1S/C27H26N2O4S/c1-17-7-8-18(2)24(13-17)29-26(31)22-10-9-19(14-23(22)27(29)32)25(30)28(15-20-5-3-11-33-20)16-21-6-4-12-34-21/h4,6-10,12-14,20H,3,5,11,15-16H2,1-2H3
InChIKeyJGRLROKVIVZLLE-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.99
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55389170) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
PubChem CID55389170
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(Cc4cccs4)CC4CCCO4)cc3C2=O)c1
InChIInChI=1S/C27H26N2O4S/c1-17-7-8-18(2)24(13-17)29-26(31)22-10-9-19(14-23(22)27(29)32)25(30)28(15-20-5-3-11-33-20)16-21-6-4-12-34-21/h4,6-10,12-14,20H,3,5,11,15-16H2,1-2H3
InChIKeyJGRLROKVIVZLLE-UHFFFAOYSA-N
XLogP4.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
3-methyl-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 55735949
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
3-iodo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389165
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
3-(1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 9194353
2-(2,5-dimethylphenyl)-N,N-bis(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 112767046
4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78810036
4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55773459
3-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 51981233
3-(azepan-1-ylsulfonyl)-4-chloro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 134015179

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide (CID 55389170) is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(Cc4cccs4)CC4CCCO4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is JGRLROKVIVZLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17-7-8-18(2)24(13-17)29-26(31)22-10-9-19(14-23(22)27(29)32)25(30)28(15-20-5-3-11-33-20)16-21-6-4-12-34-21/h4,6-10,12-14,20H,3,5,11,15-16H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55389170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).