6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C21H27N3O4S — CID 143930275

IUPAC6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCSNC(C)(O)CC1CCN(C(C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C21H27N3O4S/c1-14(15-4-6-16(7-5-15)17-8-9-19(25)22-13-17)24-11-10-18(28-20(24)26)12-21(2,27)23-29-3/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25)
InChIKeyLVTFOQXWPWSSDV-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.28
Rot. Bonds7

About 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 143930275) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID143930275
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCSNC(C)(O)CC1CCN(C(C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1
InChIInChI=1S/C21H27N3O4S/c1-14(15-4-6-16(7-5-15)17-8-9-19(25)22-13-17)24-11-10-18(28-20(24)26)12-21(2,27)23-29-3/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25)
InChIKeyLVTFOQXWPWSSDV-UHFFFAOYSA-N
XLogP3.28
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene;6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143930274
3-[1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143887165
3-[1-[4-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143755412
benzene;5-[4-[1-[4-(2-hydroxy-2-methylpropyl)-2-oxopiperidin-1-yl]ethyl]phenyl]-1H-pyridin-2-one
CID 143832767
benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143755585
benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143755797
3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143887173
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[1-(3-hydroxy-2-methylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 143887169
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 90891241
fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755356
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601031
benzene;5-[4-[1-[4-(2-hydroxyethyl)-2-oxopiperidin-1-yl]ethyl]phenyl]-1H-pyridin-2-one
CID 143930322

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 143930275) is 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is CSNC(C)(O)CC1CCN(C(C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1.
What is the InChIKey of 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is LVTFOQXWPWSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(15-4-6-16(7-5-15)17-8-9-19(25)22-13-17)24-11-10-18(28-20(24)26)12-21(2,27)23-29-3/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25).
What are the key properties of 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 417.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 143930275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).