2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C16H20N4O2S — CID 127245622

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCc1nc(CC(=O)N2CCOCC(Cc3cnccn3)C2)cs1
InChIInChI=1S/C16H20N4O2S/c1-12-19-15(11-23-12)7-16(21)20-4-5-22-10-13(9-20)6-14-8-17-2-3-18-14/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyOFTMKESLHNYSHV-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 127245622) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID127245622
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCc1nc(CC(=O)N2CCOCC(Cc3cnccn3)C2)cs1
InChIInChI=1S/C16H20N4O2S/c1-12-19-15(11-23-12)7-16(21)20-4-5-22-10-13(9-20)6-14-8-17-2-3-18-14/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyOFTMKESLHNYSHV-UHFFFAOYSA-N
XLogP1.50
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 127245622) is 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone is Cc1nc(CC(=O)N2CCOCC(Cc3cnccn3)C2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is OFTMKESLHNYSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-19-15(11-23-12)7-16(21)20-4-5-22-10-13(9-20)6-14-8-17-2-3-18-14/h2-3,8,11,13H,4-7,9-10H2,1H3.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 332.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 127245622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).