1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

C17H18N4O2S — CID 95612158

IUPAC1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESC[C@@H]1C[C@H](C)N(C(=O)Cc2coc(-c3cccs3)n2)c2ccnn21
InChIInChI=1S/C17H18N4O2S/c1-11-8-12(2)21-15(5-6-18-21)20(11)16(22)9-13-10-23-17(19-13)14-4-3-7-24-14/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWORPFIGIFBCRPM-NWDGAFQWSA-N
MW342.42 g/mol
LogP3.53
Rot. Bonds3

About 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 95612158) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID95612158
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESC[C@@H]1C[C@H](C)N(C(=O)Cc2coc(-c3cccs3)n2)c2ccnn21
InChIInChI=1S/C17H18N4O2S/c1-11-8-12(2)21-15(5-6-18-21)20(11)16(22)9-13-10-23-17(19-13)14-4-3-7-24-14/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWORPFIGIFBCRPM-NWDGAFQWSA-N
XLogP3.53
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone with MolForge

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119596982
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119635255
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132886
1-(3-aminopiperidin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 119377508
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
1-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 71999266
N-(2-methylpiperidin-4-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 120599740
4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholine-3-carboxylic acid
CID 119216735
2-[(2S)-4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 124702570
(2R,6R)-2,6-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboxamide
CID 40876316
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 95612158) is 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is C[C@@H]1C[C@H](C)N(C(=O)Cc2coc(-c3cccs3)n2)c2ccnn21.
What is the InChIKey of 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is WORPFIGIFBCRPM-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-8-12(2)21-15(5-6-18-21)20(11)16(22)9-13-10-23-17(19-13)14-4-3-7-24-14/h3-7,10-12H,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 342.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 95612158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).