2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide

C22H19F3N4O3S2 — CID 87240350

IUPAC2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3ccc(C(=O)NC(=S)Nc4ccc(SC(F)(F)F)cc4)cc3C2)C(=O)N1
InChIInChI=1S/C22H19F3N4O3S2/c23-22(24,25)34-16-5-3-15(4-6-16)26-21(33)28-19(31)12-1-2-13-10-29(11-14(13)9-12)17-7-8-18(30)27-20(17)32/h1-6,9,17H,7-8,10-11H2,(H,27,30,32)(H2,26,28,31,33)
InChIKeyIWOXOTPABKWMBP-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.55
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 87240350) has the molecular formula C22H19F3N4O3S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID87240350
Molecular FormulaC22H19F3N4O3S2
Molecular Weight508.55 g/mol
Exact Mass508.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide
SMILESO=C1CCC(N2Cc3ccc(C(=O)NC(=S)Nc4ccc(SC(F)(F)F)cc4)cc3C2)C(=O)N1
InChIInChI=1S/C22H19F3N4O3S2/c23-22(24,25)34-16-5-3-15(4-6-16)26-21(33)28-19(31)12-1-2-13-10-29(11-14(13)9-12)17-7-8-18(30)27-20(17)32/h1-6,9,17H,7-8,10-11H2,(H,27,30,32)(H2,26,28,31,33)
InChIKeyIWOXOTPABKWMBP-UHFFFAOYSA-N
XLogP3.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide 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

N-[(4-chlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023304
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023299
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023218
N-[(2,4-dichlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 67023326
2-(2,6-dioxopiperidin-3-yl)-N-(6-ethoxypyridine-3-carbonyl)-1,3-dihydroisoindole-5-carboxamide
CID 67023167
N-[3-(diethylamino)propylcarbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-carboxamide
CID 66589503
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
2-(2,6-dioxopiperidin-3-yl)-N-(phenylcarbamoyl)-1,3-dihydroisoindole-4-carboxamide
CID 67229967
N-[(4-chlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindole-4-carboxamide
CID 67228934
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
N-(2,3-dihydro-1H-indol-6-yl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
CID 166425888
3-[5-[[(3R)-piperidin-3-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880586

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide (CID 87240350) is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide is O=C1CCC(N2Cc3ccc(C(=O)NC(=S)Nc4ccc(SC(F)(F)F)cc4)cc3C2)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is IWOXOTPABKWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S2/c23-22(24,25)34-16-5-3-15(4-6-16)26-21(33)28-19(31)12-1-2-13-10-29(11-14(13)9-12)17-7-8-18(30)27-20(17)32/h1-6,9,17H,7-8,10-11H2,(H,27,30,32)(H2,26,28,31,33).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide?
2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 87240350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).