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

C24H26ClN5O — CID 122185662

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCCN5CCCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C24H26ClN5O/c25-17-5-7-19-20(9-11-26-21(19)15-17)28-18-6-8-23-22(16-18)29-24(31-23)27-10-4-14-30-12-2-1-3-13-30/h5-9,11,15-16H,1-4,10,12-14H2,(H,26,28)(H,27,29)
InChIKeyYAQOJIAJTWKSEY-UHFFFAOYSA-N
MW435.96 g/mol
LogP6.06
Rot. Bonds7

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

5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 122185662) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine
PubChem CID122185662
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4oc(NCCCN5CCCCC5)nc4c3)ccnc2c1
InChIInChI=1S/C24H26ClN5O/c25-17-5-7-19-20(9-11-26-21(19)15-17)28-18-6-8-23-22(16-18)29-24(31-23)27-10-4-14-30-12-2-1-3-13-30/h5-9,11,15-16H,1-4,10,12-14H2,(H,26,28)(H,27,29)
InChIKeyYAQOJIAJTWKSEY-UHFFFAOYSA-N
XLogP6.06
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 1069526
5-chloro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
CID 10067562
N-[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10453089
2-[[4-(1,3-Benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
CID 44613355
N5-(7-chloro-4-quinolyl)-N2-ethyl-1,3-benzoxazole-2,5-diamine
CID 62706330
N5-(7-chloro-4-quinolyl)-N2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
CID 62706331
2-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-2,5-diamine
CID 113252206
1-[3-[[5-[(7-Chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one
CID 122185660
5-N-(7-chloroquinolin-4-yl)-2-N-(2-piperidin-1-ylethyl)-1,3-benzoxazole-2,5-diamine
CID 122185661
5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-1,3-benzoxazole-2,5-diamine
CID 122185663
5-N-(7-chloroquinolin-4-yl)-2-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-2,5-diamine
CID 122185664
5-N-(7-chloroquinolin-4-yl)-2-N-[2-(diethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
CID 122185665

Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine (CID 122185662) is 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine is Clc1ccc2c(Nc3ccc4oc(NCCCN5CCCCC5)nc4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is YAQOJIAJTWKSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O/c25-17-5-7-19-20(9-11-26-21(19)15-17)28-18-6-8-23-22(16-18)29-24(31-23)27-10-4-14-30-12-2-1-3-13-30/h5-9,11,15-16H,1-4,10,12-14H2,(H,26,28)(H,27,29).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 435.96 g/mol, XLogP of 6.06, 7 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-(3-piperidin-1-ylpropyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).