5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole

C20H25N5OS — CID 56878040

IUPAC5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCC(c4nncn4C)CC3)c(C)o2)cc1
InChIInChI=1S/C20H25N5OS/c1-14-18(22-20(26-14)16-4-6-17(27-3)7-5-16)12-25-10-8-15(9-11-25)19-23-21-13-24(19)2/h4-7,13,15H,8-12H2,1-3H3
InChIKeyHDNWDDUIECTLMQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.88
Rot. Bonds5

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

5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 56878040) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
PubChem CID56878040
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESCSc1ccc(-c2nc(CN3CCC(c4nncn4C)CC3)c(C)o2)cc1
InChIInChI=1S/C20H25N5OS/c1-14-18(22-20(26-14)16-4-6-17(27-3)7-5-16)12-25-10-8-15(9-11-25)19-23-21-13-24(19)2/h4-7,13,15H,8-12H2,1-3H3
InChIKeyHDNWDDUIECTLMQ-UHFFFAOYSA-N
XLogP3.88
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]acetamide
CID 56861117
(3R)-1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95468992
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,3-oxazole
CID 42100915
5-methyl-2-(4-methylsulfanylphenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazole
CID 56748791
5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole
CID 95221363
[(3aR,6aR)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 133116636
4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-2-[4-(triazol-2-yl)phenyl]-1,3-oxazole
CID 172549653
(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 95560870
2-(furan-3-yl)-5-methyl-4-[(4-phenylpiperidin-1-yl)methyl]-1,3-oxazole
CID 42401935
2-(4-fluorophenyl)-4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42210352
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole (CID 56878040) is 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole is CSc1ccc(-c2nc(CN3CCC(c4nncn4C)CC3)c(C)o2)cc1.
What is the InChIKey of 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is HDNWDDUIECTLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-18(22-20(26-14)16-4-6-17(27-3)7-5-16)12-25-10-8-15(9-11-25)19-23-21-13-24(19)2/h4-7,13,15H,8-12H2,1-3H3.
What are the key properties of 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole?
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 383.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 56878040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).