[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H21N5O2S — CID 42569652

IUPAC[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)c1
InChIInChI=1S/C20H21N5O2S/c1-14-17(28-18(23-14)15-5-3-6-16(13-15)27-2)19(26)24-9-11-25(12-10-24)20-21-7-4-8-22-20/h3-8,13H,9-12H2,1-2H3
InChIKeyLMYLAPUDMWMZTO-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.88
Rot. Bonds4

About [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 42569652) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID42569652
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)c1
InChIInChI=1S/C20H21N5O2S/c1-14-17(28-18(23-14)15-5-3-6-16(13-15)27-2)19(26)24-9-11-25(12-10-24)20-21-7-4-8-22-20/h3-8,13H,9-12H2,1-2H3
InChIKeyLMYLAPUDMWMZTO-UHFFFAOYSA-N
XLogP2.88
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 42537522
(3-methoxyphenyl)-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 55574894
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 42537603
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 38047143
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 46546164
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906512
1-[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 34839345
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 56922790
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702944
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 42569652) is [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1cccc(-c2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LMYLAPUDMWMZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-17(28-18(23-14)15-5-3-6-16(13-15)27-2)19(26)24-9-11-25(12-10-24)20-21-7-4-8-22-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 395.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42569652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).