4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

C23H28N5OS+ — CID 7545910

IUPAC4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nnc(C4CC4)n3-c3ccccc3)O2)cc1
InChIInChI=1S/C23H27N5OS/c1-27(2)18-12-10-17(11-13-18)22-24-14-20(29-22)15-30-23-26-25-21(16-8-9-16)28(23)19-6-4-3-5-7-19/h3-7,10-13,16,20,22,24H,8-9,14-15H2,1-2H3/p+1/t20-,22+/m0/s1
InChIKeyUODBYQKODZBNKI-RBBKRZOGSA-O
MW422.58 g/mol
LogP2.96
Rot. Bonds7

About 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (PubChem CID 7545910) has the molecular formula C23H28N5OS+ and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
PubChem CID7545910
Molecular FormulaC23H28N5OS+
Molecular Weight422.58 g/mol
Exact Mass422.20
IUPAC Name4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nnc(C4CC4)n3-c3ccccc3)O2)cc1
InChIInChI=1S/C23H27N5OS/c1-27(2)18-12-10-17(11-13-18)22-24-14-20(29-22)15-30-23-26-25-21(16-8-9-16)28(23)19-6-4-3-5-7-19/h3-7,10-13,16,20,22,24H,8-9,14-15H2,1-2H3/p+1/t20-,22+/m0/s1
InChIKeyUODBYQKODZBNKI-RBBKRZOGSA-O
XLogP2.96
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7544468
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545167
N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline
CID 7549714
N,N-dimethyl-4-[(2R,5S)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
CID 7549331
N,N-dimethyl-4-[(2S,5R)-5-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]aniline
CID 7228669
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135690483
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2542713
4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 8894883
(2R)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 26624466
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (CID 7545910) is 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nnc(C4CC4)n3-c3ccccc3)O2)cc1.
What is the InChIKey of 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The InChIKey is UODBYQKODZBNKI-RBBKRZOGSA-O. The full InChI is InChI=1S/C23H27N5OS/c1-27(2)18-12-10-17(11-13-18)22-24-14-20(29-22)15-30-23-26-25-21(16-8-9-16)28(23)19-6-4-3-5-7-19/h3-7,10-13,16,20,22,24H,8-9,14-15H2,1-2H3/p+1/t20-,22+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline has a molecular weight of 422.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7545910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).