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

C20H24N6OS — CID 24631702

IUPAC2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCN(c4ncccn4)CC3)c2C)cs1
InChIInChI=1S/C20H24N6OS/c1-14-11-17(18-13-28-16(3)23-18)15(2)26(14)12-19(27)24-7-9-25(10-8-24)20-21-5-4-6-22-20/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyVCGNMUWVSOXQCC-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.68
Rot. Bonds4

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

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 24631702) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID24631702
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc(-c2cc(C)n(CC(=O)N3CCN(c4ncccn4)CC3)c2C)cs1
InChIInChI=1S/C20H24N6OS/c1-14-11-17(18-13-28-16(3)23-18)15(2)26(14)12-19(27)24-7-9-25(10-8-24)20-21-5-4-6-22-20/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyVCGNMUWVSOXQCC-UHFFFAOYSA-N
XLogP2.68
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]ethanone
CID 24651560
N-(cyclobutylmethyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetamide
CID 38653658
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
(1-ethyl-5-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110681727
N'-(4-bromophenyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetohydrazide
CID 75402686
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24631881
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108993062
N'-[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
CID 30599265

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 24631702) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1nc(-c2cc(C)n(CC(=O)N3CCN(c4ncccn4)CC3)c2C)cs1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VCGNMUWVSOXQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14-11-17(18-13-28-16(3)23-18)15(2)26(14)12-19(27)24-7-9-25(10-8-24)20-21-5-4-6-22-20/h4-6,11,13H,7-10,12H2,1-3H3.
What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 396.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24631702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).