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

C21H26N6OS — CID 7546021

IUPAC4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
SMILESCc1ccc(-n2nnnc2SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)c(C)c1
InChIInChI=1S/C21H26N6OS/c1-14-5-10-19(15(2)11-14)27-21(23-24-25-27)29-13-18-12-22-20(28-18)16-6-8-17(9-7-16)26(3)4/h5-11,18,20,22H,12-13H2,1-4H3/t18-,20+/m1/s1
InChIKeyYFGKAZUPKAVYCL-QUCCMNQESA-N
MW410.55 g/mol
LogP3.12
Rot. Bonds6

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

4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (PubChem CID 7546021) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
PubChem CID7546021
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
SMILESCc1ccc(-n2nnnc2SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)c(C)c1
InChIInChI=1S/C21H26N6OS/c1-14-5-10-19(15(2)11-14)27-21(23-24-25-27)29-13-18-12-22-20(28-18)16-6-8-17(9-7-16)26(3)4/h5-11,18,20,22H,12-13H2,1-4H3/t18-,20+/m1/s1
InChIKeyYFGKAZUPKAVYCL-QUCCMNQESA-N
XLogP3.12
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7547479
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
N,N-dimethyl-4-[(2R,5S)-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7548192
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 8894879
1-(2,4-dimethylphenyl)-5-[(2S)-2-methylbutyl]sulfanyltetrazole
CID 97222986
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17403499
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545167
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (CID 7546021) is 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is Cc1ccc(-n2nnnc2SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)c(C)c1.
What is the InChIKey of 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The InChIKey is YFGKAZUPKAVYCL-QUCCMNQESA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14-5-10-19(15(2)11-14)27-21(23-24-25-27)29-13-18-12-22-20(28-18)16-6-8-17(9-7-16)26(3)4/h5-11,18,20,22H,12-13H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline has a molecular weight of 410.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7546021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).