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

C23H27N5OS — CID 7548192

IUPACN,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
SMILESC=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nnc1-c1ccccc1
InChIInChI=1S/C23H27N5OS/c1-4-14-28-21(17-8-6-5-7-9-17)25-26-23(28)30-16-20-15-24-22(29-20)18-10-12-19(13-11-18)27(2)3/h4-13,20,22,24H,1,14-16H2,2-3H3/t20-,22+/m0/s1
InChIKeyFVJHLFJBJLNDJQ-RBBKRZOGSA-N
MW421.57 g/mol
LogP3.98
Rot. Bonds8

About 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

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 (PubChem CID 7548192) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID7548192
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN,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
SMILESC=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nnc1-c1ccccc1
InChIInChI=1S/C23H27N5OS/c1-4-14-28-21(17-8-6-5-7-9-17)25-26-23(28)30-16-20-15-24-22(29-20)18-10-12-19(13-11-18)27(2)3/h4-13,20,22,24H,1,14-16H2,2-3H3/t20-,22+/m0/s1
InChIKeyFVJHLFJBJLNDJQ-RBBKRZOGSA-N
XLogP3.98
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7545168
4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7550551
4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7546904
2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 92838034
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40963449
(2S)-N,N-dimethyl-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7715341
1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 22302201
3-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 37056227
N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42970718
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nnc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FVJHLFJBJLNDJQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-4-14-28-21(17-8-6-5-7-9-17)25-26-23(28)30-16-20-15-24-22(29-20)18-10-12-19(13-11-18)27(2)3/h4-13,20,22,24H,1,14-16H2,2-3H3/t20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7548192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).