(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C19H25FN4O4S — CID 142276602

IUPAC(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC1N=NN(C[C@H]2CN(c3ccc(C4CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)C1C
InChIInChI=1S/C19H25FN4O4S/c1-12-13(2)24(22-21-12)11-16-10-23(19(25)28-16)15-3-4-17(18(20)9-15)14-5-7-29(26,27)8-6-14/h3-4,9,12-14,16H,5-8,10-11H2,1-2H3/t12?,13?,16-/m1/s1
InChIKeyXAJCXSLJNNVIQB-SEEARECTSA-N
MW424.50 g/mol
LogP2.90
Rot. Bonds4

About (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 142276602) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID142276602
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC1N=NN(C[C@H]2CN(c3ccc(C4CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)C1C
InChIInChI=1S/C19H25FN4O4S/c1-12-13(2)24(22-21-12)11-16-10-23(19(25)28-16)15-3-4-17(18(20)9-15)14-5-7-29(26,27)8-6-14/h3-4,9,12-14,16H,5-8,10-11H2,1-2H3/t12?,13?,16-/m1/s1
InChIKeyXAJCXSLJNNVIQB-SEEARECTSA-N
XLogP2.90
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
CID 11203844
1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate
CID 11226859
(5R)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-5-[(5-methyltetrazol-2-yl)methyl]-1,3-oxazolidin-2-one
CID 10342463
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11238923
[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
CID 69355344
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (3S)-2-amino-3-methylpentanoate
CID 58958553
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid
CID 69391844
N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22140934
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 142276602) is (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is CC1N=NN(C[C@H]2CN(c3ccc(C4CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)C1C.
What is the InChIKey of (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is XAJCXSLJNNVIQB-SEEARECTSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-12-13(2)24(22-21-12)11-16-10-23(19(25)28-16)15-3-4-17(18(20)9-15)14-5-7-29(26,27)8-6-14/h3-4,9,12-14,16H,5-8,10-11H2,1-2H3/t12?,13?,16-/m1/s1.
What are the key properties of (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 424.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 142276602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).