2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C17H22N4O2S — CID 110115270

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCOCC(Cc3ccncn3)C2)s1
InChIInChI=1S/C17H22N4O2S/c1-12-16(24-13(2)20-12)8-17(22)21-5-6-23-10-14(9-21)7-15-3-4-18-11-19-15/h3-4,11,14H,5-10H2,1-2H3
InChIKeyDSVIFFCQVOKJRT-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.81
Rot. Bonds4

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 110115270) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID110115270
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCOCC(Cc3ccncn3)C2)s1
InChIInChI=1S/C17H22N4O2S/c1-12-16(24-13(2)20-12)8-17(22)21-5-6-23-10-14(9-21)7-15-3-4-18-11-19-15/h3-4,11,14H,5-10H2,1-2H3
InChIKeyDSVIFFCQVOKJRT-UHFFFAOYSA-N
XLogP1.81
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 110115270) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is Cc1nc(C)c(CC(=O)N2CCOCC(Cc3ccncn3)C2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is DSVIFFCQVOKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-16(24-13(2)20-12)8-17(22)21-5-6-23-10-14(9-21)7-15-3-4-18-11-19-15/h3-4,11,14H,5-10H2,1-2H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 110115270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).