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

C19H22N4OS — CID 118741038

IUPAC6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1ccc(COCC2CN(Cc3ccsc3)Cc3nccn3C2)nc1
InChIInChI=1S/C19H22N4OS/c1-2-5-20-18(3-1)14-24-13-17-10-22(9-16-4-8-25-15-16)12-19-21-6-7-23(19)11-17/h1-8,15,17H,9-14H2
InChIKeyIKBWSLHLRNVBCH-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.19
Rot. Bonds6

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

6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118741038) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118741038
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1ccc(COCC2CN(Cc3ccsc3)Cc3nccn3C2)nc1
InChIInChI=1S/C19H22N4OS/c1-2-5-20-18(3-1)14-24-13-17-10-22(9-16-4-8-25-15-16)12-19-21-6-7-23(19)11-17/h1-8,15,17H,9-14H2
InChIKeyIKBWSLHLRNVBCH-UHFFFAOYSA-N
XLogP3.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118741038) is 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1ccc(COCC2CN(Cc3ccsc3)Cc3nccn3C2)nc1.
What is the InChIKey of 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is IKBWSLHLRNVBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-5-20-18(3-1)14-24-13-17-10-22(9-16-4-8-25-15-16)12-19-21-6-7-23(19)11-17/h1-8,15,17H,9-14H2.
What are the key properties of 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 354.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118741038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).