N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide

C21H19N3O3S — CID 39965479

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H19N3O3S/c1-13(20-22-16-8-3-4-9-17(16)28-20)23(2)21(27)14-6-5-7-15(12-14)24-18(25)10-11-19(24)26/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyHRNLSBHTISVNOB-CYBMUJFWSA-N
MW393.47 g/mol
LogP3.78
Rot. Bonds4

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide (PubChem CID 39965479) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
PubChem CID39965479
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H19N3O3S/c1-13(20-22-16-8-3-4-9-17(16)28-20)23(2)21(27)14-6-5-7-15(12-14)24-18(25)10-11-19(24)26/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyHRNLSBHTISVNOB-CYBMUJFWSA-N
XLogP3.78
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.78
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-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(tetrazol-1-yl)benzamide
CID 9398603
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9469630
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46452312
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 39549874
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 38283803
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41004770
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide (CID 39965479) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide?
The InChIKey is HRNLSBHTISVNOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(20-22-16-8-3-4-9-17(16)28-20)23(2)21(27)14-6-5-7-15(12-14)24-18(25)10-11-19(24)26/h3-9,12-13H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide has a molecular weight of 393.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide is sourced from PubChem (CID 39965479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).