(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C20H18N4O3S — CID 2596424

IUPAC(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N4O3S/c1-28-11-10-16(24-18(26)12-6-2-3-7-13(12)19(24)27)17(25)23-20-21-14-8-4-5-9-15(14)22-20/h2-9,16H,10-11H2,1H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQLWZYHKYQKRTNE-INIZCTEOSA-N
MW394.46 g/mol
LogP2.92
Rot. Bonds6

About (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 2596424) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID2596424
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N4O3S/c1-28-11-10-16(24-18(26)12-6-2-3-7-13(12)19(24)27)17(25)23-20-21-14-8-4-5-9-15(14)22-20/h2-9,16H,10-11H2,1H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQLWZYHKYQKRTNE-INIZCTEOSA-N
XLogP2.92
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679372
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2R)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2095523
N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 108737036
2-(1,3-dioxoisoindol-2-yl)-N-(5-hydroxypentyl)-4-methylsulfanylbutanamide
CID 110839282

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 2596424) is (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is QLWZYHKYQKRTNE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-28-11-10-16(24-18(26)12-6-2-3-7-13(12)19(24)27)17(25)23-20-21-14-8-4-5-9-15(14)22-20/h2-9,16H,10-11H2,1H3,(H2,21,22,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 394.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2596424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).