(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

C23H21ClN6O3 — CID 59485662

IUPAC(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2[C@H](Cn3cc(-c4cncn4C)nn3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN6O3/c1-28-14-25-11-20(28)19-12-29(27-26-19)13-21-22(15-4-3-5-18(10-15)32-2)30(23(31)33-21)17-8-6-16(24)7-9-17/h3-12,14,21-22H,13H2,1-2H3/t21-,22-/m0/s1
InChIKeyWIHMOPNKVGQPLG-VXKWHMMOSA-N
MW464.91 g/mol
LogP4.11
Rot. Bonds6

About (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 59485662) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID59485662
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2[C@H](Cn3cc(-c4cncn4C)nn3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN6O3/c1-28-14-25-11-20(28)19-12-29(27-26-19)13-21-22(15-4-3-5-18(10-15)32-2)30(23(31)33-21)17-8-6-16(24)7-9-17/h3-12,14,21-22H,13H2,1-2H3/t21-,22-/m0/s1
InChIKeyWIHMOPNKVGQPLG-VXKWHMMOSA-N
XLogP4.11
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59485952
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydrotriazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 70852496
tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 59485677
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate
CID 59485696
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59486017
(4R,5R)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 24994309
ethyl 2-[[(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carboxylate
CID 59485751
(3R,4S)-3-amino-4-(3-methoxyphenyl)-1-(4-methylphenyl)azetidin-2-one
CID 124503588
(3R,4S)-3-amino-1-(3,4-dichlorophenyl)-4-(3-methoxyphenyl)azetidin-2-one
CID 124503922

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 59485662) is (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is COc1cccc([C@H]2[C@H](Cn3cc(-c4cncn4C)nn3)OC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is WIHMOPNKVGQPLG-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-28-14-25-11-20(28)19-12-29(27-26-19)13-21-22(15-4-3-5-18(10-15)32-2)30(23(31)33-21)17-8-6-16(24)7-9-17/h3-12,14,21-22H,13H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 464.91 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59485662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).