3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane

C17H30N2S — CID 64944638

IUPAC3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(C(c2cccs2)C(C)C)CCCN1
InChIInChI=1S/C17H30N2S/c1-5-17(6-2)13-19(11-8-10-18-17)16(14(3)4)15-9-7-12-20-15/h7,9,12,14,16,18H,5-6,8,10-11,13H2,1-4H3
InChIKeyGNIYKLBVKKWBFD-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.30
Rot. Bonds5

About 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane

3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane (PubChem CID 64944638) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane
PubChem CID64944638
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(C(c2cccs2)C(C)C)CCCN1
InChIInChI=1S/C17H30N2S/c1-5-17(6-2)13-19(11-8-10-18-17)16(14(3)4)15-9-7-12-20-15/h7,9,12,14,16,18H,5-6,8,10-11,13H2,1-4H3
InChIKeyGNIYKLBVKKWBFD-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane (CID 64944638) is 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane is CCC1(CC)CN(C(c2cccs2)C(C)C)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane?
The InChIKey is GNIYKLBVKKWBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-5-17(6-2)13-19(11-8-10-18-17)16(14(3)4)15-9-7-12-20-15/h7,9,12,14,16,18H,5-6,8,10-11,13H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane?
3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane has a molecular weight of 294.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane is sourced from PubChem (CID 64944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).