5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole

C17H23N3OS — CID 95221363

IUPAC5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCNC[C@@H]3C)c(C)o2)cc1
InChIInChI=1S/C17H23N3OS/c1-12-10-18-8-9-20(12)11-16-13(2)21-17(19-16)14-4-6-15(22-3)7-5-14/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyWAPXZYQNPGSPNJ-LBPRGKRZSA-N
MW317.46 g/mol
LogP3.17
Rot. Bonds4

About 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole

5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole (PubChem CID 95221363) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole
PubChem CID95221363
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCNC[C@@H]3C)c(C)o2)cc1
InChIInChI=1S/C17H23N3OS/c1-12-10-18-8-9-20(12)11-16-13(2)21-17(19-16)14-4-6-15(22-3)7-5-14/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyWAPXZYQNPGSPNJ-LBPRGKRZSA-N
XLogP3.17
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 95560870
2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3-oxazole
CID 95217240
5-methyl-2-(4-methylsulfanylphenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazole
CID 56748791
(3R)-1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95468992
2-(4-fluorophenyl)-5-[(2-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 62672288
2-(3,4-dimethoxyphenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 56753626
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 56878040
N-methyl-2-[1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]acetamide
CID 56861117
4-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole;dihydrochloride
CID 120753955
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 4250825
4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazole
CID 56752749
5-methyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole?
The IUPAC name of 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole (CID 95221363) is 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole is CSc1ccc(-c2nc(CN3CCNC[C@@H]3C)c(C)o2)cc1.
What is the InChIKey of 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole?
The InChIKey is WAPXZYQNPGSPNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-10-18-8-9-20(12)11-16-13(2)21-17(19-16)14-4-6-15(22-3)7-5-14/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole?
5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole has a molecular weight of 317.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole is sourced from PubChem (CID 95221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).