2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide

C28H32N4O7S — CID 22053931

IUPAC2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1noc(-c2ccccc2)n1
InChIInChI=1S/C28H32N4O7S/c1-2-23(25(34)26-30-28(39-31-26)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35)
InChIKeyMLDYHVYDCHYJNU-UHFFFAOYSA-N
MW568.65 g/mol
LogP2.29
Rot. Bonds12

About 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide

2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide (PubChem CID 22053931) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
PubChem CID22053931
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1noc(-c2ccccc2)n1
InChIInChI=1S/C28H32N4O7S/c1-2-23(25(34)26-30-28(39-31-26)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35)
InChIKeyMLDYHVYDCHYJNU-UHFFFAOYSA-N
XLogP2.29
TPSA148.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide with MolForge

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Related Compounds

(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
CID 10231060
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 10144514
2-(benzylsulfonylmethyl)-4-oxo-N-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]butanamide
CID 58649512
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
N-[3-(2-methylpropylsulfonyl)-1-oxo-1-[[1-oxo-1-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 23586829
2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
CID 142846997
(2R)-N-[(2S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
CID 58619491

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide (CID 22053931) is 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide is CCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1noc(-c2ccccc2)n1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide?
The InChIKey is MLDYHVYDCHYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-2-23(25(34)26-30-28(39-31-26)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35).
What are the key properties of 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide?
2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide has a molecular weight of 568.65 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide is sourced from PubChem (CID 22053931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).