(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

C44H47Cl2N9O7 — CID 158366811

IUPAC(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
SMILESCCN(CC)Cc1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(OC)c2)nn1.COc1cccc([C@H]2[C@H](Cn3cc(CO)nn3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN5O3.C20H19ClN4O4/c1-4-28(5-2)14-19-15-29(27-26-19)16-22-23(17-7-6-8-21(13-17)32-3)30(24(31)33-22)20-11-9-18(25)10-12-20;1-28-17-4-2-3-13(9-17)19-18(11-24-10-15(12-26)22-23-24)29-20(27)25(19)16-7-5-14(21)6-8-16/h6-13,15,22-23H,4-5,14,16H2,1-3H3;2-10,18-19,26H,11-12H2,1H3/t22-,23-;18-,19-/m00/s1
InChIKeyGUDBBTGSTDOJRG-SIHLFFLQSA-N
MW884.82 g/mol
LogP7.75
Rot. Bonds15

About (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

(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 (PubChem CID 158366811) has the molecular formula C44H47Cl2N9O7 and a molecular weight of 884.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158366811
Molecular FormulaC44H47Cl2N9O7
Molecular Weight884.82 g/mol
Exact Mass883.30
IUPAC Name(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
SMILESCCN(CC)Cc1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(OC)c2)nn1.COc1cccc([C@H]2[C@H](Cn3cc(CO)nn3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN5O3.C20H19ClN4O4/c1-4-28(5-2)14-19-15-29(27-26-19)16-22-23(17-7-6-8-21(13-17)32-3)30(24(31)33-22)20-11-9-18(25)10-12-20;1-28-17-4-2-3-13(9-17)19-18(11-24-10-15(12-26)22-23-24)29-20(27)25(19)16-7-5-14(21)6-8-16/h6-13,15,22-23H,4-5,14,16H2,1-3H3;2-10,18-19,26H,11-12H2,1H3/t22-,23-;18-,19-/m00/s1
InChIKeyGUDBBTGSTDOJRG-SIHLFFLQSA-N
XLogP7.75
TPSA162.43 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.82
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
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
(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)-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
ethyl 2-[[(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carboxylate
CID 59485751
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
(4R,5R)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 24994309

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)Cc1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(OC)c2)nn1.COc1cccc([C@H]2[C@H](Cn3cc(CO)nn3)OC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of (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?
The InChIKey is GUDBBTGSTDOJRG-SIHLFFLQSA-N. The full InChI is InChI=1S/C24H28ClN5O3.C20H19ClN4O4/c1-4-28(5-2)14-19-15-29(27-26-19)16-22-23(17-7-6-8-21(13-17)32-3)30(24(31)33-22)20-11-9-18(25)10-12-20;1-28-17-4-2-3-13(9-17)19-18(11-24-10-15(12-26)22-23-24)29-20(27)25(19)16-7-5-14(21)6-8-16/h6-13,15,22-23H,4-5,14,16H2,1-3H3;2-10,18-19,26H,11-12H2,1H3/t22-,23-;18-,19-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 884.82 g/mol, XLogP of 7.75, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158366811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).