1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one

C18H23N3O2S — CID 110115319

IUPAC1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cc(CC2COCCN(C(=O)CCc3cccs3)C2)ncn1
InChIInChI=1S/C18H23N3O2S/c1-14-9-16(20-13-19-14)10-15-11-21(6-7-23-12-15)18(22)5-4-17-3-2-8-24-17/h2-3,8-9,13,15H,4-7,10-12H2,1H3
InChIKeyCDSAIICXBGWVQY-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.50
Rot. Bonds5

About 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one

1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110115319) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110115319
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cc(CC2COCCN(C(=O)CCc3cccs3)C2)ncn1
InChIInChI=1S/C18H23N3O2S/c1-14-9-16(20-13-19-14)10-15-11-21(6-7-23-12-15)18(22)5-4-17-3-2-8-24-17/h2-3,8-9,13,15H,4-7,10-12H2,1H3
InChIKeyCDSAIICXBGWVQY-UHFFFAOYSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124947144
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
1-[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]-2-thiophen-2-ylethanone
CID 124995572
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
1-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996672
1-[(2R)-2-(4-methylpyrimidin-2-yl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124975891
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124971419
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one (CID 110115319) is 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one is Cc1cc(CC2COCCN(C(=O)CCc3cccs3)C2)ncn1.
What is the InChIKey of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is CDSAIICXBGWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-9-16(20-13-19-14)10-15-11-21(6-7-23-12-15)18(22)5-4-17-3-2-8-24-17/h2-3,8-9,13,15H,4-7,10-12H2,1H3.
What are the key properties of 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one?
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).