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

C15H19N5O2S — CID 124943232

IUPAC(4-ethylthiadiazol-5-yl)-[(6S)-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-/m0/s1
InChIKeyBBADYVGBVSZYNR-NSHDSACASA-N
MW333.42 g/mol
LogP1.22
Rot. Bonds4

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

(4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124943232) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124943232
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(4-ethylthiadiazol-5-yl)-[(6S)-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-/m0/s1
InChIKeyBBADYVGBVSZYNR-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124943232) is (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[(6S)-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)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BBADYVGBVSZYNR-NSHDSACASA-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-/m0/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-ethylthiadiazol-5-yl)-[(6S)-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)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124943232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).