2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

C23H25N3O4S — CID 108545907

IUPAC2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)26-20(28)16-8-7-15(14-17(16)21(26)29)19(27)24-9-5-10-25(12-11-24)22(30)18-6-4-13-31-18/h4,6-8,13-14H,5,9-12H2,1-3H3
InChIKeyXTNBZEBFGFQQLO-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.13
Rot. Bonds2

About 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545907) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545907
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)26-20(28)16-8-7-15(14-17(16)21(26)29)19(27)24-9-5-10-25(12-11-24)22(30)18-6-4-13-31-18/h4,6-8,13-14H,5,9-12H2,1-3H3
InChIKeyXTNBZEBFGFQQLO-UHFFFAOYSA-N
XLogP3.13
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545919
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545916
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534722
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 86780452
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137338195
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545907) is 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is XTNBZEBFGFQQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)26-20(28)16-8-7-15(14-17(16)21(26)29)19(27)24-9-5-10-25(12-11-24)22(30)18-6-4-13-31-18/h4,6-8,13-14H,5,9-12H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 439.54 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).