(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide

C24H27N3O3S — CID 2397067

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
SMILESCSCC[C@H](C(=O)Nc1ccccc1N1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O3S/c1-31-16-13-21(27-23(29)17-9-3-4-10-18(17)24(27)30)22(28)25-19-11-5-6-12-20(19)26-14-7-2-8-15-26/h3-6,9-12,21H,2,7-8,13-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyKBLQOVXQEAPDET-OAQYLSRUSA-N
MW437.57 g/mol
LogP4.03
Rot. Bonds7

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide (PubChem CID 2397067) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
PubChem CID2397067
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
SMILESCSCC[C@H](C(=O)Nc1ccccc1N1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O3S/c1-31-16-13-21(27-23(29)17-9-3-4-10-18(17)24(27)30)22(28)25-19-11-5-6-12-20(19)26-14-7-2-8-15-26/h3-6,9-12,21H,2,7-8,13-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyKBLQOVXQEAPDET-OAQYLSRUSA-N
XLogP4.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 39911850
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2711432
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide (CID 2397067) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide is CSCC[C@H](C(=O)Nc1ccccc1N1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide?
The InChIKey is KBLQOVXQEAPDET-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-31-16-13-21(27-23(29)17-9-3-4-10-18(17)24(27)30)22(28)25-19-11-5-6-12-20(19)26-14-7-2-8-15-26/h3-6,9-12,21H,2,7-8,13-16H2,1H3,(H,25,28)/t21-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide has a molecular weight of 437.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide is sourced from PubChem (CID 2397067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).