2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine

C23H27N5S — CID 44574762

IUPAC2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCCNc1nc2c(Nc3ccccc3)c3ccccc3nc2s1
InChIInChI=1S/C23H27N5S/c1-3-28(4-2)16-10-15-24-23-27-21-20(25-17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-22(21)29-23/h5-9,11-14H,3-4,10,15-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYIYZSCCJHJGIEU-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.73
Rot. Bonds9

About 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine

2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (PubChem CID 44574762) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
PubChem CID44574762
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCCNc1nc2c(Nc3ccccc3)c3ccccc3nc2s1
InChIInChI=1S/C23H27N5S/c1-3-28(4-2)16-10-15-24-23-27-21-20(25-17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-22(21)29-23/h5-9,11-14H,3-4,10,15-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyYIYZSCCJHJGIEU-UHFFFAOYSA-N
XLogP5.73
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (CID 44574762) is 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is CCN(CC)CCCNc1nc2c(Nc3ccccc3)c3ccccc3nc2s1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The InChIKey is YIYZSCCJHJGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-3-28(4-2)16-10-15-24-23-27-21-20(25-17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-22(21)29-23/h5-9,11-14H,3-4,10,15-16H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine has a molecular weight of 405.57 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-9-N-phenyl-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is sourced from PubChem (CID 44574762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).