2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

C15H21N3O2S — CID 97381658

IUPAC2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESOCCOCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C15H21N3O2S/c19-6-7-20-11-14-15-10-17(9-13-3-1-8-21-13)4-2-5-18(15)12-16-14/h1,3,8,12,19H,2,4-7,9-11H2
InChIKeyZEKBRTAFVNDEJV-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.86
Rot. Bonds6

About 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (PubChem CID 97381658) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
PubChem CID97381658
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESOCCOCc1ncn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C15H21N3O2S/c19-6-7-20-11-14-15-10-17(9-13-3-1-8-21-13)4-2-5-18(15)12-16-14/h1,3,8,12,19H,2,4-7,9-11H2
InChIKeyZEKBRTAFVNDEJV-UHFFFAOYSA-N
XLogP1.86
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The IUPAC name of 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (CID 97381658) is 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The canonical SMILES for 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is OCCOCc1ncn2c1CN(Cc1cccs1)CCC2.
What is the InChIKey of 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The InChIKey is ZEKBRTAFVNDEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-6-7-20-11-14-15-10-17(9-13-3-1-8-21-13)4-2-5-18(15)12-16-14/h1,3,8,12,19H,2,4-7,9-11H2.
What are the key properties of 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol has a molecular weight of 307.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is sourced from PubChem (CID 97381658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).