2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one

C17H22N4OS — CID 124982865

IUPAC2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cncc([C@@H]3CCCN3C(=O)C(C)(C)C)n2)s1
InChIInChI=1S/C17H22N4OS/c1-11-19-10-15(23-11)13-9-18-8-12(20-13)14-6-5-7-21(14)16(22)17(2,3)4/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyMZZXCCWHMIQVAK-AWEZNQCLSA-N
MW330.46 g/mol
LogP3.62
Rot. Bonds2

About 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124982865) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID124982865
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cncc([C@@H]3CCCN3C(=O)C(C)(C)C)n2)s1
InChIInChI=1S/C17H22N4OS/c1-11-19-10-15(23-11)13-9-18-8-12(20-13)14-6-5-7-21(14)16(22)17(2,3)4/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyMZZXCCWHMIQVAK-AWEZNQCLSA-N
XLogP3.62
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-[(2R)-2-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 95843127
2,2-dimethyl-1-[(2S)-2-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 95843128
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120507
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 127246993
1-[2-[4-(4-acetylpiperazin-1-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 110092922
tert-butyl 2-(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)pyrrolidine-1-carboxylate
CID 142765500
2,2-dimethyl-1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110218458
2-amino-1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110129418
1-benzothiophen-2-yl-[2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]methanone
CID 110114137
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 125026523
1-[(2R)-2-[6-(2-methylphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95826525
2-[(2R)-1-(2,2-dimethylpropanoyl)piperidin-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 125008264

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 124982865) is 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one is Cc1ncc(-c2cncc([C@@H]3CCCN3C(=O)C(C)(C)C)n2)s1.
What is the InChIKey of 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MZZXCCWHMIQVAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11-19-10-15(23-11)13-9-18-8-12(20-13)14-6-5-7-21(14)16(22)17(2,3)4/h8-10,14H,5-7H2,1-4H3/t14-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 330.46 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2S)-2-[6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124982865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).