2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole

C19H19ClN2O — CID 2825944

IUPAC2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C19H19ClN2O/c20-16-7-5-15(6-8-16)19-21-17-12-14(4-9-18(17)23-19)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2
InChIKeyDKJLSDBYIWDWRK-UHFFFAOYSA-N
MW326.83 g/mol
LogP5.13
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole

2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 2825944) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
PubChem CID2825944
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C19H19ClN2O/c20-16-7-5-15(6-8-16)19-21-17-12-14(4-9-18(17)23-19)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2
InChIKeyDKJLSDBYIWDWRK-UHFFFAOYSA-N
XLogP5.13
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazole
CID 617954
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 21149529
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole (CID 2825944) is 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole is Clc1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is DKJLSDBYIWDWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-16-7-5-15(6-8-16)19-21-17-12-14(4-9-18(17)23-19)13-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2.
What are the key properties of 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole?
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 326.83 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 2825944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).