6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C18H20N4OS — CID 118746808

IUPAC6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2
InChIKeySHCQROUIUHPUQO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.05
Rot. Bonds5

About 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118746808) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118746808
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2
InChIKeySHCQROUIUHPUQO-UHFFFAOYSA-N
XLogP3.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118746808) is 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cncc(OCC2CN(Cc3ccsc3)Cc3nccn3C2)c1.
What is the InChIKey of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is SHCQROUIUHPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2.
What are the key properties of 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 340.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).