5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine

C22H24ClN5O — CID 122185665

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN(CC)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C22H24ClN5O/c1-3-28(4-2)12-11-25-22-27-20-14-16(6-8-21(20)29-22)26-18-9-10-24-19-13-15(23)5-7-17(18)19/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVOESCNWZBXCJIO-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.53
Rot. Bonds8

About 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine

5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 122185665) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
PubChem CID122185665
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN(CC)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C22H24ClN5O/c1-3-28(4-2)12-11-25-22-27-20-14-16(6-8-21(20)29-22)26-18-9-10-24-19-13-15(23)5-7-17(18)19/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVOESCNWZBXCJIO-UHFFFAOYSA-N
XLogP5.53
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine (CID 122185665) is 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine is CCN(CC)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is VOESCNWZBXCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-3-28(4-2)12-11-25-22-27-20-14-16(6-8-21(20)29-22)26-18-9-10-24-19-13-15(23)5-7-17(18)19/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 409.92 g/mol, XLogP of 5.53, 8 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-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).