3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole

C21H26N2O2S — CID 6483426

IUPAC3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(-c3csc(C)n3)cc2)on1
InChIInChI=1S/C21H26N2O2S/c1-16-14-20(25-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-15-26-17(2)22-21/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyCIDJIBXRVUZCHG-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.99
Rot. Bonds10

About 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole

3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole (PubChem CID 6483426) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole
PubChem CID6483426
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole
SMILESCc1cc(CCCCCCCOc2ccc(-c3csc(C)n3)cc2)on1
InChIInChI=1S/C21H26N2O2S/c1-16-14-20(25-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-15-26-17(2)22-21/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyCIDJIBXRVUZCHG-UHFFFAOYSA-N
XLogP5.99
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.99
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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Related Compounds

Ethyl 5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]isoxazole-3-carboxylate
CID 2745311
5-Methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3-phenylisoxazole
CID 2745588
Isoxazole, 5-[5-[4-(4,5-dimethyl-2-thiazolyl)phenoxy]pentyl]-3-methyl-
CID 5273093
3-(2,4-Dichlorophenyl)-5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole
CID 2745631
8-(4-Methoxyphenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747779
8-(4-Methoxyphenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789517
2-Cyclohexyl-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789518
3-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 17417565
5-[5-[2,6-Dichloro-4-(4,5-dimethylthiazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515421
8-(4-Methoxyphenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747813
5-Methyl-3-phenyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 2742370
2-(4-Ethoxyphenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747778

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole (CID 6483426) is 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole is Cc1cc(CCCCCCCOc2ccc(-c3csc(C)n3)cc2)on1.
What is the InChIKey of 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole?
The InChIKey is CIDJIBXRVUZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-14-20(25-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-15-26-17(2)22-21/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole?
3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole has a molecular weight of 370.52 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[7-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]heptyl]-1,2-oxazole is sourced from PubChem (CID 6483426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).