(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C22H23N3O4S2 — CID 29132485

IUPAC(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)CC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H23N3O4S2/c1-13(2)10-18(25-12-14-6-4-5-7-16(14)21(25)27)20(26)24-22-23-17-9-8-15(31(3,28)29)11-19(17)30-22/h4-9,11,13,18H,10,12H2,1-3H3,(H,23,24,26)
InChIKeyHBBNOTLXZNHWBA-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.71
Rot. Bonds6

About (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide

(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 29132485) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID29132485
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)CC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H23N3O4S2/c1-13(2)10-18(25-12-14-6-4-5-7-16(14)21(25)27)20(26)24-22-23-17-9-8-15(31(3,28)29)11-19(17)30-22/h4-9,11,13,18H,10,12H2,1-3H3,(H,23,24,26)
InChIKeyHBBNOTLXZNHWBA-UHFFFAOYSA-N
XLogP3.71
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71709946
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
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)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
(3S)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 2528245
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16800144
2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 3508106

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 29132485) is (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CC(C)CC(C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is HBBNOTLXZNHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-13(2)10-18(25-12-14-6-4-5-7-16(14)21(25)27)20(26)24-22-23-17-9-8-15(31(3,28)29)11-19(17)30-22/h4-9,11,13,18H,10,12H2,1-3H3,(H,23,24,26).
What are the key properties of (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 457.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 29132485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).