(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone

C25H30N6O2 — CID 45279979

IUPAC(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2
InChIKeyIABLYMUVWHQTGC-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.31
Rot. Bonds4

About (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone

(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone (PubChem CID 45279979) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
PubChem CID45279979
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2
InChIKeyIABLYMUVWHQTGC-UHFFFAOYSA-N
XLogP3.31
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone?
The IUPAC name of (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone (CID 45279979) is (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone is O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CC(N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone?
The InChIKey is IABLYMUVWHQTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2.
What are the key properties of (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone?
(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone has a molecular weight of 446.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 45279979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).