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

C22H28ClN5O2S — CID 123569523

IUPAC8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C)CC4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C22H28ClN5O2S/c1-14(2)24-22-26-17(13-31-22)16-12-18(29)15-4-5-19(20(23)21(15)25-16)30-11-10-28-8-6-27(3)7-9-28/h4-5,12-14H,6-11H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyZNWOKRRQCCPCJJ-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.75
Rot. Bonds7

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

8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 123569523) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID123569523
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC Name8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C)CC4)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C22H28ClN5O2S/c1-14(2)24-22-26-17(13-31-22)16-12-18(29)15-4-5-19(20(23)21(15)25-16)30-11-10-28-8-6-27(3)7-9-28/h4-5,12-14H,6-11H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyZNWOKRRQCCPCJJ-UHFFFAOYSA-N
XLogP3.75
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 123569523) is 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCN(C)CC4)c(Cl)c3[nH]2)cs1.
What is the InChIKey of 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is ZNWOKRRQCCPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c1-14(2)24-22-26-17(13-31-22)16-12-18(29)15-4-5-19(20(23)21(15)25-16)30-11-10-28-8-6-27(3)7-9-28/h4-5,12-14H,6-11H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 462.02 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 123569523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).