5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one

C16H21N5O2S — CID 154795224

IUPAC5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one
SMILESO=C1CCC(Cn2cc(-c3csc(N4CCCCCC4)n3)nn2)O1
InChIInChI=1S/C16H21N5O2S/c22-15-6-5-12(23-15)9-21-10-13(18-19-21)14-11-24-16(17-14)20-7-3-1-2-4-8-20/h10-12H,1-9H2
InChIKeyWEVAYUXWRASDAN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.49
Rot. Bonds4

About 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one

5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one (PubChem CID 154795224) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one
PubChem CID154795224
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one
SMILESO=C1CCC(Cn2cc(-c3csc(N4CCCCCC4)n3)nn2)O1
InChIInChI=1S/C16H21N5O2S/c22-15-6-5-12(23-15)9-21-10-13(18-19-21)14-11-24-16(17-14)20-7-3-1-2-4-8-20/h10-12H,1-9H2
InChIKeyWEVAYUXWRASDAN-UHFFFAOYSA-N
XLogP2.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one (CID 154795224) is 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one is O=C1CCC(Cn2cc(-c3csc(N4CCCCCC4)n3)nn2)O1.
What is the InChIKey of 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one?
The InChIKey is WEVAYUXWRASDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c22-15-6-5-12(23-15)9-21-10-13(18-19-21)14-11-24-16(17-14)20-7-3-1-2-4-8-20/h10-12H,1-9H2.
What are the key properties of 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one?
5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one has a molecular weight of 347.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one is sourced from PubChem (CID 154795224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).