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

C27H33N3O4S — CID 143930274

IUPACbenzene;6-[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.c1ccccc1
InChIInChI=1S/C21H27N3O4S.C6H6/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;1-2-4-6-5-3-1/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25);1-6H
InChIKeyWVUSJWBAVZSFKA-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.97
Rot. Bonds7

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

benzene;6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 143930274) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is benzene;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 Namebenzene;6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID143930274
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namebenzene;6-[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.c1ccccc1
InChIInChI=1S/C21H27N3O4S.C6H6/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;1-2-4-6-5-3-1/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25);1-6H
InChIKeyWVUSJWBAVZSFKA-UHFFFAOYSA-N
XLogP4.97
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.97
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

6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143930275
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-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
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
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-[(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
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
benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 143755379

Frequently Asked Questions

What is the IUPAC name of benzene;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 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) is benzene;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 benzene;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 benzene;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.c1ccccc1.
What is the InChIKey of benzene;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 WVUSJWBAVZSFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.C6H6/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;1-2-4-6-5-3-1/h4-9,13-14,18,23,27H,10-12H2,1-3H3,(H,22,25);1-6H.
What are the key properties of benzene;6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
benzene;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 495.65 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;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 143930274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).