(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C15H19N5O2S — CID 124943231

IUPAC(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C15H19N5O2S/c1-2-13-14(23-19-18-13)15(21)20-5-6-22-9-11(8-20)7-12-3-4-16-10-17-12/h3-4,10-11H,2,5-9H2,1H3/t11-/m1/s1
InChIKeyBBADYVGBVSZYNR-LLVKDONJSA-N
MW333.42 g/mol
LogP1.22
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124943231) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124943231
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C15H19N5O2S/c1-2-13-14(23-19-18-13)15(21)20-5-6-22-9-11(8-20)7-12-3-4-16-10-17-12/h3-4,10-11H,2,5-9H2,1H3/t11-/m1/s1
InChIKeyBBADYVGBVSZYNR-LLVKDONJSA-N
XLogP1.22
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(Pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
CID 110272130
(4-Propyl-1,2,3-thiadiazol-5-yl)(3-((4-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidin-1-yl)methanone
CID 122267564
(4-Propyl-1,2,3-thiadiazol-5-yl)(4-(pyrimidin-2-yloxy)piperidin-1-yl)methanone
CID 90558804
(1-Methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
CID 102604341
(4-Ethylthiadiazol-5-yl)-(3-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 110114939
(4-Ethylthiadiazol-5-yl)-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110115032
3-(3-Methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 110115234
4-(3,5-Dimethylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]butan-1-one
CID 110115252
(4-Ethylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110115268
2-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 110115270
3-(2-Methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 110115289
(4-Ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
CID 110115329

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124943231) is (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is CCc1nnsc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BBADYVGBVSZYNR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-2-13-14(23-19-18-13)15(21)20-5-6-22-9-11(8-20)7-12-3-4-16-10-17-12/h3-4,10-11H,2,5-9H2,1H3/t11-/m1/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 333.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124943231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).