N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

C22H28N6OS — CID 7561493

IUPACN,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
SMILESCC(C)c1ccc(-n2nnnc2SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C22H28N6OS/c1-15(2)16-5-11-19(12-6-16)28-22(24-25-26-28)30-14-20-13-23-21(29-20)17-7-9-18(10-8-17)27(3)4/h5-12,15,20-21,23H,13-14H2,1-4H3/t20-,21-/m0/s1
InChIKeyYFIOMYQUFRHKPU-SFTDATJTSA-N
MW424.57 g/mol
LogP3.63
Rot. Bonds7

About N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (PubChem CID 7561493) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
PubChem CID7561493
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
SMILESCC(C)c1ccc(-n2nnnc2SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C22H28N6OS/c1-15(2)16-5-11-19(12-6-16)28-22(24-25-26-28)30-14-20-13-23-21(29-20)17-7-9-18(10-8-17)27(3)4/h5-12,15,20-21,23H,13-14H2,1-4H3/t20-,21-/m0/s1
InChIKeyYFIOMYQUFRHKPU-SFTDATJTSA-N
XLogP3.63
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.63
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
4-[(2S,5R)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7546021
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,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-[(2S,5S)-5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7544468
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
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-[(2S,5R)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7546309
4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 8894879
(2S)-N,N-dimethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8915829
4-[5-[(5-methyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 103136869
4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931394

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (CID 7561493) is N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is CC(C)c1ccc(-n2nnnc2SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
The InChIKey is YFIOMYQUFRHKPU-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15(2)16-5-11-19(12-6-16)28-22(24-25-26-28)30-14-20-13-23-21(29-20)17-7-9-18(10-8-17)27(3)4/h5-12,15,20-21,23H,13-14H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?
N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline has a molecular weight of 424.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2S,5S)-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is sourced from PubChem (CID 7561493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).