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

C22H22ClN5O — CID 62706331

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C22H22ClN5O/c23-15-3-5-17-18(7-8-24-19(17)13-15)26-16-4-6-21-20(14-16)27-22(29-21)25-9-12-28-10-1-2-11-28/h3-8,13-14H,1-2,9-12H2,(H,24,26)(H,25,27)
InChIKeyYTYZJCXEZBGVPD-UHFFFAOYSA-N
MW407.91 g/mol
LogP5.28
Rot. Bonds6

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

5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 62706331) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID62706331
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCN5CCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C22H22ClN5O/c23-15-3-5-17-18(7-8-24-19(17)13-15)26-16-4-6-21-20(14-16)27-22(29-21)25-9-12-28-10-1-2-11-28/h3-8,13-14H,1-2,9-12H2,(H,24,26)(H,25,27)
InChIKeyYTYZJCXEZBGVPD-UHFFFAOYSA-N
XLogP5.28
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 55.28
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-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine (CID 62706331) is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine is Clc1ccc2c(Nc3ccc4oc(NCCN5CCCC5)nc4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is YTYZJCXEZBGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-15-3-5-17-18(7-8-24-19(17)13-15)26-16-4-6-21-20(14-16)27-22(29-21)25-9-12-28-10-1-2-11-28/h3-8,13-14H,1-2,9-12H2,(H,24,26)(H,25,27).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 407.91 g/mol, XLogP of 5.28, 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-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 62706331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).