(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

C21H19N3O3 — CID 163526660

IUPAC(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESCc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#CC3=CC(C)CC=C3)c2)n1
InChIInChI=1S/C21H19N3O3/c1-13-5-3-6-15(11-13)9-10-16-7-4-8-17(12-16)18-19(26-21(25)23-18)20-22-14(2)24-27-20/h3-4,6-8,11-13,18-19H,5H2,1-2H3,(H,23,25)/t13?,18-,19+/m0/s1
InChIKeyDPIZMZRVBDXTOG-WFELRXAXSA-N
MW361.40 g/mol
LogP3.77
Rot. Bonds2

About (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (PubChem CID 163526660) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
PubChem CID163526660
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESCc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#CC3=CC(C)CC=C3)c2)n1
InChIInChI=1S/C21H19N3O3/c1-13-5-3-6-15(11-13)9-10-16-7-4-8-17(12-16)18-19(26-21(25)23-18)20-22-14(2)24-27-20/h3-4,6-8,11-13,18-19H,5H2,1-2H3,(H,23,25)/t13?,18-,19+/m0/s1
InChIKeyDPIZMZRVBDXTOG-WFELRXAXSA-N
XLogP3.77
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 69282107
(4S,5R)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 69282108
(4R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282122
(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282124
(4S,5R)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(3-phenylphenyl)-1,3-oxazolidin-2-one
CID 70958299
4-[3-(2-Phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 77701044
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 77701050
[3-(2-Methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55533426
1-(3-Propyl-1,2,4-oxadiazol-5-yl)ethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55557487
1-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(carbamoylamino)-3-(2-methylphenyl)propanoate
CID 55601636
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-1-phenylethanamine
CID 64533640
N-ethyl-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 65328848

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (CID 163526660) is (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is Cc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#CC3=CC(C)CC=C3)c2)n1.
What is the InChIKey of (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The InChIKey is DPIZMZRVBDXTOG-WFELRXAXSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-5-3-6-15(11-13)9-10-16-7-4-8-17(12-16)18-19(26-21(25)23-18)20-22-14(2)24-27-20/h3-4,6-8,11-13,18-19H,5H2,1-2H3,(H,23,25)/t13?,18-,19+/m0/s1.
What are the key properties of (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one has a molecular weight of 361.40 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 163526660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).