6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole

C22H32ClN3O — CID 143958916

IUPAC6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole
SMILESCCCC1CCC(CCN2CCN(c3noc4cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C22H32ClN3O/c1-2-3-17-4-6-18(7-5-17)10-11-25-12-14-26(15-13-25)22-20-9-8-19(23)16-21(20)27-24-22/h8-9,16-18H,2-7,10-15H2,1H3
InChIKeyJZOLXOWBXQIIAG-UHFFFAOYSA-N
MW389.97 g/mol
LogP5.60
Rot. Bonds6

About 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole

6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole (PubChem CID 143958916) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole
PubChem CID143958916
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole
SMILESCCCC1CCC(CCN2CCN(c3noc4cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C22H32ClN3O/c1-2-3-17-4-6-18(7-5-17)10-11-25-12-14-26(15-13-25)22-20-9-8-19(23)16-21(20)27-24-22/h8-9,16-18H,2-7,10-15H2,1H3
InChIKeyJZOLXOWBXQIIAG-UHFFFAOYSA-N
XLogP5.60
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole (CID 143958916) is 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole is CCCC1CCC(CCN2CCN(c3noc4cc(Cl)ccc34)CC2)CC1.
What is the InChIKey of 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is JZOLXOWBXQIIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O/c1-2-3-17-4-6-18(7-5-17)10-11-25-12-14-26(15-13-25)22-20-9-8-19(23)16-21(20)27-24-22/h8-9,16-18H,2-7,10-15H2,1H3.
What are the key properties of 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole?
6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 389.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 143958916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).