(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C21H21N5O4S — CID 91504574

IUPAC(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1cn(C[C@H]2CN(c3ccc(-c4ccc(C5=CC(CO)ON5)s4)cc3)C(=O)O2)nn1
InChIInChI=1S/C21H21N5O4S/c1-13-9-25(24-22-13)10-17-11-26(21(28)29-17)15-4-2-14(3-5-15)19-6-7-20(31-19)18-8-16(12-27)30-23-18/h2-9,16-17,23,27H,10-12H2,1H3/t16?,17-/m0/s1
InChIKeyBPXMZTIVRQRCPZ-DJNXLDHESA-N
MW439.50 g/mol
LogP2.58
Rot. Bonds6

About (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 91504574) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID91504574
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1cn(C[C@H]2CN(c3ccc(-c4ccc(C5=CC(CO)ON5)s4)cc3)C(=O)O2)nn1
InChIInChI=1S/C21H21N5O4S/c1-13-9-25(24-22-13)10-17-11-26(21(28)29-17)15-4-2-14(3-5-15)19-6-7-20(31-19)18-8-16(12-27)30-23-18/h2-9,16-17,23,27H,10-12H2,1H3/t16?,17-/m0/s1
InChIKeyBPXMZTIVRQRCPZ-DJNXLDHESA-N
XLogP2.58
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-3-(3,5-dimethylphenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 58965112
(5R)-3-[4-[6-(2-aminopropan-2-yl)-3-pyridinyl]-3-fluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 58941151
(5R)-3-[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 58626908
(5R)-3-[3-fluoro-4-[4-[4-hydroxy-5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 90876169
N-[[(5S)-3-[3-fluoro-4-[4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749425
(5R)-3-[3-fluoro-4-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 68878195
(5R)-3-(3-fluoro-4-methylphenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 148664215
3-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 163785175
3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 142176046
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
CID 90956136
1-O-ethyl 4-O-[[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl] butanedioate
CID 90912700
1-[4-[(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 91273822

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 91504574) is (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is Cc1cn(C[C@H]2CN(c3ccc(-c4ccc(C5=CC(CO)ON5)s4)cc3)C(=O)O2)nn1.
What is the InChIKey of (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is BPXMZTIVRQRCPZ-DJNXLDHESA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-9-25(24-22-13)10-17-11-26(21(28)29-17)15-4-2-14(3-5-15)19-6-7-20(31-19)18-8-16(12-27)30-23-18/h2-9,16-17,23,27H,10-12H2,1H3/t16?,17-/m0/s1.
What are the key properties of (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
(5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 439.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[5-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]thiophen-2-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91504574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).