8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

C21H26ClN5O2S — CID 129195491

IUPAC8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCNCC4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H26ClN5O2S/c1-13(2)24-21-26-16(12-30-21)15-11-17(28)14-3-4-18(19(22)20(14)25-15)29-10-9-27-7-5-23-6-8-27/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyGECKKMBJQGOVSJ-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.41
Rot. Bonds7

About 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 129195491) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID129195491
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCNCC4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H26ClN5O2S/c1-13(2)24-21-26-16(12-30-21)15-11-17(28)14-3-4-18(19(22)20(14)25-15)29-10-9-27-7-5-23-6-8-27/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyGECKKMBJQGOVSJ-UHFFFAOYSA-N
XLogP3.41
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 129195491) is 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCNCC4)c(Cl)c3[nH]2)cs1.
What is the InChIKey of 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is GECKKMBJQGOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-13(2)24-21-26-16(12-30-21)15-11-17(28)14-3-4-18(19(22)20(14)25-15)29-10-9-27-7-5-23-6-8-27/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 447.99 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 129195491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).