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

C22H24ClN5S — CID 44574760

IUPAC9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCNc1nc2c(Nc3ccc(Cl)cc3)c3ccccc3nc2s1
InChIInChI=1S/C22H24ClN5S/c1-3-28(4-2)14-13-24-22-27-20-19(25-16-11-9-15(23)10-12-16)17-7-5-6-8-18(17)26-21(20)29-22/h5-12H,3-4,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHZMZEGKLJDRJKX-UHFFFAOYSA-N
MW425.99 g/mol
LogP6.00
Rot. Bonds8

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

9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (PubChem CID 44574760) has the molecular formula C22H24ClN5S and a molecular weight of 425.99 g/mol. Its IUPAC name is 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.

Molecular Properties

Compound Name9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
PubChem CID44574760
Molecular FormulaC22H24ClN5S
Molecular Weight425.99 g/mol
Exact Mass425.14
IUPAC Name9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine
SMILESCCN(CC)CCNc1nc2c(Nc3ccc(Cl)cc3)c3ccccc3nc2s1
InChIInChI=1S/C22H24ClN5S/c1-3-28(4-2)14-13-24-22-27-20-19(25-16-11-9-15(23)10-12-16)17-7-5-6-8-18(17)26-21(20)29-22/h5-12H,3-4,13-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHZMZEGKLJDRJKX-UHFFFAOYSA-N
XLogP6.00
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The IUPAC name of 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine (CID 44574760) is 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine.
What is the SMILES notation for 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The canonical SMILES for 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is CCN(CC)CCNc1nc2c(Nc3ccc(Cl)cc3)c3ccccc3nc2s1.
What is the InChIKey of 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
The InChIKey is HZMZEGKLJDRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5S/c1-3-28(4-2)14-13-24-22-27-20-19(25-16-11-9-15(23)10-12-16)17-7-5-6-8-18(17)26-21(20)29-22/h5-12H,3-4,13-14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine?
9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine has a molecular weight of 425.99 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-[1,3]thiazolo[5,4-b]quinoline-2,9-diamine is sourced from PubChem (CID 44574760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).