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

C23H27N5OS — CID 44574727

IUPAC2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCNc1nc2c(Nc3cccc(OC)c3)c3ccccc3nc2s1
InChIInChI=1S/C23H27N5OS/c1-4-28(5-2)14-13-24-23-27-21-20(25-16-9-8-10-17(15-16)29-3)18-11-6-7-12-19(18)26-22(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyVPZAZVQBNDIPFJ-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.35
Rot. Bonds9

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

2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (PubChem CID 44574727) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.

Molecular Properties

Compound Name2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
PubChem CID44574727
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCNc1nc2c(Nc3cccc(OC)c3)c3ccccc3nc2s1
InChIInChI=1S/C23H27N5OS/c1-4-28(5-2)14-13-24-23-27-21-20(25-16-9-8-10-17(15-16)29-3)18-11-6-7-12-19(18)26-22(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyVPZAZVQBNDIPFJ-UHFFFAOYSA-N
XLogP5.35
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The IUPAC name of 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (CID 44574727) is 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.
What is the SMILES notation for 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The canonical SMILES for 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is CCN(CC)CCNc1nc2c(Nc3cccc(OC)c3)c3ccccc3nc2s1.
What is the InChIKey of 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The InChIKey is VPZAZVQBNDIPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-4-28(5-2)14-13-24-23-27-21-20(25-16-9-8-10-17(15-16)29-3)18-11-6-7-12-19(18)26-22(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine has a molecular weight of 421.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(diethylamino)ethyl]-9-N-(3-methoxyphenyl)-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is sourced from PubChem (CID 44574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).