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

C23H24ClN5O2 — CID 122185664

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCCN5CCOCC5)nc4c3)ccnc2c1
InChIInChI=1S/C23H24ClN5O2/c24-16-2-4-18-19(6-8-25-20(18)14-16)27-17-3-5-22-21(15-17)28-23(31-22)26-7-1-9-29-10-12-30-13-11-29/h2-6,8,14-15H,1,7,9-13H2,(H,25,27)(H,26,28)
InChIKeyNMIYTPYBQPEHAY-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.91
Rot. Bonds7

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

5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 122185664) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine
PubChem CID122185664
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCCN5CCOCC5)nc4c3)ccnc2c1
InChIInChI=1S/C23H24ClN5O2/c24-16-2-4-18-19(6-8-25-20(18)14-16)27-17-3-5-22-21(15-17)28-23(31-22)26-7-1-9-29-10-12-30-13-11-29/h2-6,8,14-15H,1,7,9-13H2,(H,25,27)(H,26,28)
InChIKeyNMIYTPYBQPEHAY-UHFFFAOYSA-N
XLogP4.91
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine (CID 122185664) is 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine is Clc1ccc2c(Nc3ccc4oc(NCCCN5CCOCC5)nc4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is NMIYTPYBQPEHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c24-16-2-4-18-19(6-8-25-20(18)14-16)27-17-3-5-22-21(15-17)28-23(31-22)26-7-1-9-29-10-12-30-13-11-29/h2-6,8,14-15H,1,7,9-13H2,(H,25,27)(H,26,28).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 437.93 g/mol, XLogP of 4.91, 7 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-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).