4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

C20H25N6O2S+ — CID 7544468

IUPAC4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-n2nnnc2SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C20H24N6O2S/c1-25(2)15-6-4-14(5-7-15)19-21-12-18(28-19)13-29-20-22-23-24-26(20)16-8-10-17(27-3)11-9-16/h4-11,18-19,21H,12-13H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeyVEYISDAEZUIXMD-OALUTQOASA-O
MW413.53 g/mol
LogP1.49
Rot. Bonds7

About 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline

4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (PubChem CID 7544468) has the molecular formula C20H25N6O2S+ and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
PubChem CID7544468
Molecular FormulaC20H25N6O2S+
Molecular Weight413.53 g/mol
Exact Mass413.18
IUPAC Name4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-n2nnnc2SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C20H24N6O2S/c1-25(2)15-6-4-14(5-7-15)19-21-12-18(28-19)13-29-20-22-23-24-26(20)16-8-10-17(27-3)11-9-16/h4-11,18-19,21H,12-13H2,1-3H3/p+1/t18-,19-/m0/s1
InChIKeyVEYISDAEZUIXMD-OALUTQOASA-O
XLogP1.49
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545167
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
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7545168
N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7561493
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
5-cyclopropyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564102
4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7549346
4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7546021
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 8894883
N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 2108077

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline (CID 7544468) is 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is COc1ccc(-n2nnnc2SC[C@@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
The InChIKey is VEYISDAEZUIXMD-OALUTQOASA-O. The full InChI is InChI=1S/C20H24N6O2S/c1-25(2)15-6-4-14(5-7-15)19-21-12-18(28-19)13-29-20-22-23-24-26(20)16-8-10-17(27-3)11-9-16/h4-11,18-19,21H,12-13H2,1-3H3/p+1/t18-,19-/m0/s1.
What are the key properties of 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline?
4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline has a molecular weight of 413.53 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).