5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole

C13H15ClN2O — CID 55177954

IUPAC5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
SMILESCC1(c2nc3cc(Cl)ccc3o2)CCNCC1
InChIInChI=1S/C13H15ClN2O/c1-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)17-12/h2-3,8,15H,4-7H2,1H3
InChIKeyPHHPYBQRGIEADT-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.12
Rot. Bonds1

About 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole

5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole (PubChem CID 55177954) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
PubChem CID55177954
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
SMILESCC1(c2nc3cc(Cl)ccc3o2)CCNCC1
InChIInChI=1S/C13H15ClN2O/c1-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)17-12/h2-3,8,15H,4-7H2,1H3
InChIKeyPHHPYBQRGIEADT-UHFFFAOYSA-N
XLogP3.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole (CID 55177954) is 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole is CC1(c2nc3cc(Cl)ccc3o2)CCNCC1.
What is the InChIKey of 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
The InChIKey is PHHPYBQRGIEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)17-12/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole?
5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole has a molecular weight of 250.73 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 55177954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).