N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide

C26H21N3O3S — CID 16548881

IUPACN-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C26H21N3O3S/c30-23-14-15-24(31)29(23)20-12-10-19(11-13-20)25(32)28(17-16-18-6-2-1-3-7-18)26-27-21-8-4-5-9-22(21)33-26/h1-13H,14-17H2
InChIKeyDUTJIZUPEMFYNX-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.84
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide (PubChem CID 16548881) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
PubChem CID16548881
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESO=C(c1ccc(N2C(=O)CCC2=O)cc1)N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C26H21N3O3S/c30-23-14-15-24(31)29(23)20-12-10-19(11-13-20)25(32)28(17-16-18-6-2-1-3-7-18)26-27-21-8-4-5-9-22(21)33-26/h1-13H,14-17H2
InChIKeyDUTJIZUPEMFYNX-UHFFFAOYSA-N
XLogP4.84
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.84
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

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929496
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900146
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41343533
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 26115691
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922869
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 16592799
N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 42906752
N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 16808730
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41004770
N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
CID 51533329
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide (CID 16548881) is N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide is O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(CCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide?
The InChIKey is DUTJIZUPEMFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c30-23-14-15-24(31)29(23)20-12-10-19(11-13-20)25(32)28(17-16-18-6-2-1-3-7-18)26-27-21-8-4-5-9-22(21)33-26/h1-13H,14-17H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 16548881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).