(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone

C16H21N5O2S — CID 110115329

IUPAC(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCOCC(Cc2cc(C)ncn2)C1
InChIInChI=1S/C16H21N5O2S/c1-3-14-15(24-20-19-14)16(22)21-4-5-23-9-12(8-21)7-13-6-11(2)17-10-18-13/h6,10,12H,3-5,7-9H2,1-2H3
InChIKeyUXYNBYLOGREWRS-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.53
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone

(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone (PubChem CID 110115329) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
PubChem CID110115329
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCOCC(Cc2cc(C)ncn2)C1
InChIInChI=1S/C16H21N5O2S/c1-3-14-15(24-20-19-14)16(22)21-4-5-23-9-12(8-21)7-13-6-11(2)17-10-18-13/h6,10,12H,3-5,7-9H2,1-2H3
InChIKeyUXYNBYLOGREWRS-UHFFFAOYSA-N
XLogP1.53
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Ethylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110115268
1-[6-[(6-Methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110115324
(4-Ethylthiadiazol-5-yl)-[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methanone
CID 110116403
(4-Ethylthiadiazol-5-yl)-[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methanone
CID 110116508
(4-Propan-2-ylthiadiazol-5-yl)-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110118916
1-[6-[(6-Methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110118922
(3-((4,6-Dimethylpyrimidin-2-yl)oxy)pyrrolidin-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 119100334
(3-((4,6-Dimethylpyrimidin-2-yl)oxy)piperidin-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 122257917
(4-ethylthiadiazol-5-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124943231
(4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124943232
(4-ethylthiadiazol-5-yl)-[(2R)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methanone
CID 124965900
(4-ethylthiadiazol-5-yl)-[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methanone
CID 124965901

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone (CID 110115329) is (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone is CCc1nnsc1C(=O)N1CCOCC(Cc2cc(C)ncn2)C1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The InChIKey is UXYNBYLOGREWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-14-15(24-20-19-14)16(22)21-4-5-23-9-12(8-21)7-13-6-11(2)17-10-18-13/h6,10,12H,3-5,7-9H2,1-2H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
(4-ethylthiadiazol-5-yl)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 1.53, 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)-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110115329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).