2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide

C22H21N3O5S2 — CID 19174341

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC(C)C(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O5S2/c1-4-12(2)18(25-20(27)14-7-5-6-8-15(14)21(25)28)19(26)24-22-23-16-10-9-13(32(3,29)30)11-17(16)31-22/h5-12,18H,4H2,1-3H3,(H,23,24,26)
InChIKeyOJSQQRDUFZFJKD-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.35
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide

2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 19174341) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
PubChem CID19174341
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC(C)C(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O5S2/c1-4-12(2)18(25-20(27)14-7-5-6-8-15(14)21(25)28)19(26)24-22-23-16-10-9-13(32(3,29)30)11-17(16)31-22/h5-12,18H,4H2,1-3H3,(H,23,24,26)
InChIKeyOJSQQRDUFZFJKD-UHFFFAOYSA-N
XLogP3.35
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169
2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 4291516
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 3508106
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 4577951
(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 29132485
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide (CID 19174341) is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide is CCC(C)C(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is OJSQQRDUFZFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-4-12(2)18(25-20(27)14-7-5-6-8-15(14)21(25)28)19(26)24-22-23-16-10-9-13(32(3,29)30)11-17(16)31-22/h5-12,18H,4H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide?
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 471.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 19174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).