2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole

C17H18N2O — CID 118864102

IUPAC2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CCc1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3
InChIKeyFTCPBHYPFDWEIL-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.48
Rot. Bonds4

About 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole

2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole (PubChem CID 118864102) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
PubChem CID118864102
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CCc1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3
InChIKeyFTCPBHYPFDWEIL-UHFFFAOYSA-N
XLogP4.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine
CID 118864301
4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 11256081
4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 11449194
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylbutan-1-amine
CID 82687985
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine
CID 118864144
N-(3-methylbutyl)-4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53085292
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine
CID 118864479

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The IUPAC name of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole (CID 118864102) is 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole is CC(C)CCc1nc2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
The InChIKey is FTCPBHYPFDWEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(2)3-6-17-19-15-11-14(4-5-16(15)20-17)13-7-9-18-10-8-13/h4-5,7-12H,3,6H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole?
2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole has a molecular weight of 266.34 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 118864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).