5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine

C22H22ClN5O2 — CID 122185663

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCOCC5)nc4c3)ccnc2c1
InChIInChI=1S/C22H22ClN5O2/c23-15-1-3-17-18(5-6-24-19(17)13-15)26-16-2-4-21-20(14-16)27-22(30-21)25-7-8-28-9-11-29-12-10-28/h1-6,13-14H,7-12H2,(H,24,26)(H,25,27)
InChIKeyATRALBCDSCAEEV-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.52
Rot. Bonds6

About 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine

5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 122185663) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID122185663
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCOCC5)nc4c3)ccnc2c1
InChIInChI=1S/C22H22ClN5O2/c23-15-1-3-17-18(5-6-24-19(17)13-15)26-16-2-4-21-20(14-16)27-22(30-21)25-7-8-28-9-11-29-12-10-28/h1-6,13-14H,7-12H2,(H,24,26)(H,25,27)
InChIKeyATRALBCDSCAEEV-UHFFFAOYSA-N
XLogP4.52
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine (CID 122185663) is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine is Clc1ccc2c(Nc3ccc4oc(NCCN5CCOCC5)nc4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is ATRALBCDSCAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-15-1-3-17-18(5-6-24-19(17)13-15)26-16-2-4-21-20(14-16)27-22(30-21)25-7-8-28-9-11-29-12-10-28/h1-6,13-14H,7-12H2,(H,24,26)(H,25,27).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 423.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).