2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole

C17H19N5OS — CID 118745951

IUPAC2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESc1cncc(OCC2CN(Cc3nccs3)Cc3nccn3C2)c1
InChIInChI=1S/C17H19N5OS/c1-2-15(8-18-3-1)23-13-14-9-21(12-17-20-5-7-24-17)11-16-19-4-6-22(16)10-14/h1-8,14H,9-13H2
InChIKeyFPQDVSHHCDXXAC-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.45
Rot. Bonds5

About 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole

2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (PubChem CID 118745951) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
PubChem CID118745951
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESc1cncc(OCC2CN(Cc3nccs3)Cc3nccn3C2)c1
InChIInChI=1S/C17H19N5OS/c1-2-15(8-18-3-1)23-13-14-9-21(12-17-20-5-7-24-17)11-16-19-4-6-22(16)10-14/h1-8,14H,9-13H2
InChIKeyFPQDVSHHCDXXAC-UHFFFAOYSA-N
XLogP2.45
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (CID 118745951) is 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is c1cncc(OCC2CN(Cc3nccs3)Cc3nccn3C2)c1.
What is the InChIKey of 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The InChIKey is FPQDVSHHCDXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-2-15(8-18-3-1)23-13-14-9-21(12-17-20-5-7-24-17)11-16-19-4-6-22(16)10-14/h1-8,14H,9-13H2.
What are the key properties of 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole has a molecular weight of 341.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118745951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).