4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one

C22H22N6OS — CID 10127012

IUPAC4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3[nH]c(=O)c(-c4csc(-c5ccncc5)n4)c(N)c3c2)CC1
InChIInChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)15-2-3-17-16(12-15)20(23)19(21(29)25-17)18-13-30-22(26-18)14-4-6-24-7-5-14/h2-7,12-13H,8-11H2,1H3,(H3,23,25,29)
InChIKeySIDJEVKSQLUEOQ-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.05
Rot. Bonds3

About 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one

4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one (PubChem CID 10127012) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one
PubChem CID10127012
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3[nH]c(=O)c(-c4csc(-c5ccncc5)n4)c(N)c3c2)CC1
InChIInChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)15-2-3-17-16(12-15)20(23)19(21(29)25-17)18-13-30-22(26-18)14-4-6-24-7-5-14/h2-7,12-13H,8-11H2,1H3,(H3,23,25,29)
InChIKeySIDJEVKSQLUEOQ-UHFFFAOYSA-N
XLogP3.05
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one?
The IUPAC name of 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one (CID 10127012) is 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one is CN1CCN(c2ccc3[nH]c(=O)c(-c4csc(-c5ccncc5)n4)c(N)c3c2)CC1.
What is the InChIKey of 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one?
The InChIKey is SIDJEVKSQLUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)15-2-3-17-16(12-15)20(23)19(21(29)25-17)18-13-30-22(26-18)14-4-6-24-7-5-14/h2-7,12-13H,8-11H2,1H3,(H3,23,25,29).
What are the key properties of 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one?
4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one has a molecular weight of 418.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinolin-2-one is sourced from PubChem (CID 10127012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).