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

C23H24ClN5O — CID 122185661

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C23H24ClN5O/c24-16-4-6-18-19(8-9-25-20(18)14-16)27-17-5-7-22-21(15-17)28-23(30-22)26-10-13-29-11-2-1-3-12-29/h4-9,14-15H,1-3,10-13H2,(H,25,27)(H,26,28)
InChIKeyNVWGQSKNAUDYDD-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.67
Rot. Bonds6

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

5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 122185661) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID122185661
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C23H24ClN5O/c24-16-4-6-18-19(8-9-25-20(18)14-16)27-17-5-7-22-21(15-17)28-23(30-22)26-10-13-29-11-2-1-3-12-29/h4-9,14-15H,1-3,10-13H2,(H,25,27)(H,26,28)
InChIKeyNVWGQSKNAUDYDD-UHFFFAOYSA-N
XLogP5.67
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine (CID 122185661) is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine is Clc1ccc2c(Nc3ccc4oc(NCCN5CCCCC5)nc4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is NVWGQSKNAUDYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-16-4-6-18-19(8-9-25-20(18)14-16)27-17-5-7-22-21(15-17)28-23(30-22)26-10-13-29-11-2-1-3-12-29/h4-9,14-15H,1-3,10-13H2,(H,25,27)(H,26,28).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 421.93 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).