2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide

C20H23N3O4S — CID 56558680

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C20H23N3O4S/c1-13-16(14(2)27-22-13)12-28-17-7-4-3-6-15(17)20(26)21-10-5-11-23-18(24)8-9-19(23)25/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,26)
InChIKeySYGROVCYLMACET-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.85
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 56558680) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
PubChem CID56558680
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCCCN1C(=O)CCC1=O
InChIInChI=1S/C20H23N3O4S/c1-13-16(14(2)27-22-13)12-28-17-7-4-3-6-15(17)20(26)21-10-5-11-23-18(24)8-9-19(23)25/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,26)
InChIKeySYGROVCYLMACET-UHFFFAOYSA-N
XLogP2.85
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 56558588
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55959114
N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55806159
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 78814232
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 78866804
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 134022129
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 51925382

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide (CID 56558680) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NCCCN1C(=O)CCC1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is SYGROVCYLMACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-16(14(2)27-22-13)12-28-17-7-4-3-6-15(17)20(26)21-10-5-11-23-18(24)8-9-19(23)25/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,26).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 56558680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).