[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone

C17H21N5O2S — CID 166398308

IUPAC[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCCc1ncsc1C(=O)N1CCN(C(=O)c2ccnc(C)n2)CC1C
InChIInChI=1S/C17H21N5O2S/c1-4-13-15(25-10-19-13)17(24)22-8-7-21(9-11(22)2)16(23)14-5-6-18-12(3)20-14/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyOKBAXJUKEMRIAK-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.79
Rot. Bonds3

About [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone

[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 166398308) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID166398308
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCCc1ncsc1C(=O)N1CCN(C(=O)c2ccnc(C)n2)CC1C
InChIInChI=1S/C17H21N5O2S/c1-4-13-15(25-10-19-13)17(24)22-8-7-21(9-11(22)2)16(23)14-5-6-18-12(3)20-14/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyOKBAXJUKEMRIAK-UHFFFAOYSA-N
XLogP1.79
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
azetidin-1-yl-(4-ethyl-1,3-thiazol-5-yl)methanone
CID 127002356
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967
[(3S)-4-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methylpiperazin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 95986872
(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 123694464
(4-ethyl-1,3-thiazol-5-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129006466
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95613262
[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95143975
[(2S)-2-methyl-4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 146092459
[4-(2-hydroxypropyl)piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 56802501
N-[(3R,4R)-4-hydroxy-1-(2-methylpyrimidine-4-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132910
1-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 154870840

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone (CID 166398308) is [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone is CCc1ncsc1C(=O)N1CCN(C(=O)c2ccnc(C)n2)CC1C.
What is the InChIKey of [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is OKBAXJUKEMRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-13-15(25-10-19-13)17(24)22-8-7-21(9-11(22)2)16(23)14-5-6-18-12(3)20-14/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
[4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 359.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,3-thiazole-5-carbonyl)-3-methylpiperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 166398308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).