5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C22H27NO2S — CID 15954766

IUPAC5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(C)cc(-c3ccc(C)s3)cc2C)on1
InChIInChI=1S/C22H27NO2S/c1-15-12-19(21-10-9-18(4)26-21)13-16(2)22(15)24-11-7-5-6-8-20-14-17(3)23-25-20/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyIDNACAKROTWRBI-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.43
Rot. Bonds8

About 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 15954766) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID15954766
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(C)cc(-c3ccc(C)s3)cc2C)on1
InChIInChI=1S/C22H27NO2S/c1-15-12-19(21-10-9-18(4)26-21)13-16(2)22(15)24-11-7-5-6-8-20-14-17(3)23-25-20/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyIDNACAKROTWRBI-UHFFFAOYSA-N
XLogP6.43
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 15954766) is 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(C)cc(-c3ccc(C)s3)cc2C)on1.
What is the InChIKey of 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is IDNACAKROTWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-15-12-19(21-10-9-18(4)26-21)13-16(2)22(15)24-11-7-5-6-8-20-14-17(3)23-25-20/h9-10,12-14H,5-8,11H2,1-4H3.
What are the key properties of 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 369.53 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dimethyl-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 15954766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).