1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H22N2S — CID 63100420

IUPAC1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)C(c1cccs1)N1CCNCc2ccccc21
InChIInChI=1S/C17H22N2S/c1-13(2)17(16-8-5-11-20-16)19-10-9-18-12-14-6-3-4-7-15(14)19/h3-8,11,13,17-18H,9-10,12H2,1-2H3
InChIKeyVOYARECIUTXWIG-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.05
Rot. Bonds3

About 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100420) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100420
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)C(c1cccs1)N1CCNCc2ccccc21
InChIInChI=1S/C17H22N2S/c1-13(2)17(16-8-5-11-20-16)19-10-9-18-12-14-6-3-4-7-15(14)19/h3-8,11,13,17-18H,9-10,12H2,1-2H3
InChIKeyVOYARECIUTXWIG-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100420) is 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)C(c1cccs1)N1CCNCc2ccccc21.
What is the InChIKey of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is VOYARECIUTXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-13(2)17(16-8-5-11-20-16)19-10-9-18-12-14-6-3-4-7-15(14)19/h3-8,11,13,17-18H,9-10,12H2,1-2H3.
What are the key properties of 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).