2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

C24H24ClN3O3 — CID 55959761

IUPAC2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C24H24ClN3O3/c1-15(2)22(30-20-6-4-3-5-17(20)14-26)24(29)28-11-9-16(10-12-28)23-27-19-13-18(25)7-8-21(19)31-23/h3-8,13,15-16,22H,9-12H2,1-2H3
InChIKeyQTXNAJVCPZOMLQ-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.16
Rot. Bonds5

About 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile

2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (PubChem CID 55959761) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
PubChem CID55959761
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C24H24ClN3O3/c1-15(2)22(30-20-6-4-3-5-17(20)14-26)24(29)28-11-9-16(10-12-28)23-27-19-13-18(25)7-8-21(19)31-23/h3-8,13,15-16,22H,9-12H2,1-2H3
InChIKeyQTXNAJVCPZOMLQ-UHFFFAOYSA-N
XLogP5.16
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile (CID 55959761) is 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is CC(C)C(Oc1ccccc1C#N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is QTXNAJVCPZOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-15(2)22(30-20-6-4-3-5-17(20)14-26)24(29)28-11-9-16(10-12-28)23-27-19-13-18(25)7-8-21(19)31-23/h3-8,13,15-16,22H,9-12H2,1-2H3.
What are the key properties of 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile?
2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 437.93 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55959761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).