N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C21H19N3O3S — CID 2977032

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C21H19N3O3S/c1-12(2)9-10-24-19(26)14-8-7-13(11-15(14)20(24)27)18(25)23-21-22-16-5-3-4-6-17(16)28-21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyUBDALPHSCVCPPA-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.19
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2977032) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2977032
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C21H19N3O3S/c1-12(2)9-10-24-19(26)14-8-7-13(11-15(14)20(24)27)18(25)23-21-22-16-5-3-4-6-17(16)28-21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyUBDALPHSCVCPPA-UHFFFAOYSA-N
XLogP4.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.19
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

N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17296175
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 108767782
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16557483
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341640
2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108760791

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 2977032) is N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2C1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is UBDALPHSCVCPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12(2)9-10-24-19(26)14-8-7-13(11-15(14)20(24)27)18(25)23-21-22-16-5-3-4-6-17(16)28-21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2977032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).