3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole

C19H27N3OS — CID 122512178

IUPAC3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1
InChIInChI=1S/C19H27N3OS/c1-15-6-4-5-7-19(15)22-10-8-21(9-11-22)12-13-24-14-18-16(2)20-23-17(18)3/h4-7H,8-14H2,1-3H3
InChIKeyVJODPSLKCQUCOY-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.66
Rot. Bonds6

About 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole (PubChem CID 122512178) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole
PubChem CID122512178
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1
InChIInChI=1S/C19H27N3OS/c1-15-6-4-5-7-19(15)22-10-8-21(9-11-22)12-13-24-14-18-16(2)20-23-17(18)3/h4-7H,8-14H2,1-3H3
InChIKeyVJODPSLKCQUCOY-UHFFFAOYSA-N
XLogP3.66
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole (CID 122512178) is 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole is Cc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1.
What is the InChIKey of 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole?
The InChIKey is VJODPSLKCQUCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-15-6-4-5-7-19(15)22-10-8-21(9-11-22)12-13-24-14-18-16(2)20-23-17(18)3/h4-7H,8-14H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole has a molecular weight of 345.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 122512178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).