N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

C21H19N3O3S — CID 41440469

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N(C)Cc1nc3ccccc3s1)C2=O
InChIInChI=1S/C21H19N3O3S/c1-13-7-8-14-15(11-13)21(27)24(20(14)26)10-9-19(25)23(2)12-18-22-16-5-3-4-6-17(16)28-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyJLLOKBJZFZZIMM-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.25
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 41440469) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID41440469
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N(C)Cc1nc3ccccc3s1)C2=O
InChIInChI=1S/C21H19N3O3S/c1-13-7-8-14-15(11-13)21(27)24(20(14)26)10-9-19(25)23(2)12-18-22-16-5-3-4-6-17(16)28-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyJLLOKBJZFZZIMM-UHFFFAOYSA-N
XLogP3.25
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.25
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

1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 41440587
N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86978707
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
CID 31549369
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232
N-methyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 51192488
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (CID 41440469) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is Cc1ccc2c(c1)C(=O)N(CCC(=O)N(C)Cc1nc3ccccc3s1)C2=O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is JLLOKBJZFZZIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-7-8-14-15(11-13)21(27)24(20(14)26)10-9-19(25)23(2)12-18-22-16-5-3-4-6-17(16)28-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 3.25, 5 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-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 41440469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).