2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

C21H17N3O3S — CID 36780097

IUPAC2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)sc1C
InChIInChI=1S/C21H17N3O3S/c1-12-13(2)28-21(22-12)23-18(25)15-8-9-16-17(10-15)20(27)24(19(16)26)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,25)
InChIKeyVEQRFIJWSWZQIN-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.81
Rot. Bonds4

About 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 36780097) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID36780097
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)sc1C
InChIInChI=1S/C21H17N3O3S/c1-12-13(2)28-21(22-12)23-18(25)15-8-9-16-17(10-15)20(27)24(19(16)26)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,25)
InChIKeyVEQRFIJWSWZQIN-UHFFFAOYSA-N
XLogP3.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3-dioxo-N-(2,4,6-trimethyl-3-pyridinyl)isoindole-5-carboxamide
CID 78859866
2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55572780
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32604284
2-benzyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 30185543
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 18152907
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108751967
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 108767782
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 36780097) is 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is Cc1nc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)sc1C.
What is the InChIKey of 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VEQRFIJWSWZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-13(2)28-21(22-12)23-18(25)15-8-9-16-17(10-15)20(27)24(19(16)26)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 36780097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).