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

C14H16N4O2S — CID 110272130

IUPAC[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C14H16N4O2S/c19-14(13-6-16-10-21-13)18-3-4-20-8-11(7-18)5-12-1-2-15-9-17-12/h1-2,6,9-11H,3-5,7-8H2
InChIKeyGKIYGBYWFAWDPW-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.26
Rot. Bonds3

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

[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 110272130) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID110272130
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C14H16N4O2S/c19-14(13-6-16-10-21-13)18-3-4-20-8-11(7-18)5-12-1-2-15-9-17-12/h1-2,6,9-11H,3-5,7-8H2
InChIKeyGKIYGBYWFAWDPW-UHFFFAOYSA-N
XLogP1.26
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone (CID 110272130) is [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CCOCC(Cc2ccncn2)C1.
What is the InChIKey of [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is GKIYGBYWFAWDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-14(13-6-16-10-21-13)18-3-4-20-8-11(7-18)5-12-1-2-15-9-17-12/h1-2,6,9-11H,3-5,7-8H2.
What are the key properties of [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 304.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110272130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).