2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H24N6O3S — CID 30860002

IUPAC2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1
InChIInChI=1S/C21H24N6O3S/c1-29-16-4-5-18(30-2)17(13-16)25-21-24-15(14-31-21)12-19(28)26-8-10-27(11-9-26)20-22-6-3-7-23-20/h3-7,13-14H,8-12H2,1-2H3,(H,24,25)
InChIKeyPTWSXCHPHPOGND-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.59
Rot. Bonds7

About 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 30860002) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID30860002
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1
InChIInChI=1S/C21H24N6O3S/c1-29-16-4-5-18(30-2)17(13-16)25-21-24-15(14-31-21)12-19(28)26-8-10-27(11-9-26)20-22-6-3-7-23-20/h3-7,13-14H,8-12H2,1-2H3,(H,24,25)
InChIKeyPTWSXCHPHPOGND-UHFFFAOYSA-N
XLogP2.59
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 30860002) is 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PTWSXCHPHPOGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-29-16-4-5-18(30-2)17(13-16)25-21-24-15(14-31-21)12-19(28)26-8-10-27(11-9-26)20-22-6-3-7-23-20/h3-7,13-14H,8-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 440.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 30860002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).