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

C16H28N2S — CID 80527693

IUPAC1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC(C)(C)c2cccs2)CCCN1
InChIInChI=1S/C16H28N2S/c1-4-7-14-12-18(10-6-9-17-14)13-16(2,3)15-8-5-11-19-15/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3
InChIKeyWNDOMMRATWXMGB-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.49
Rot. Bonds5

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

1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane (PubChem CID 80527693) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane
PubChem CID80527693
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC(C)(C)c2cccs2)CCCN1
InChIInChI=1S/C16H28N2S/c1-4-7-14-12-18(10-6-9-17-14)13-16(2,3)15-8-5-11-19-15/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3
InChIKeyWNDOMMRATWXMGB-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane (CID 80527693) is 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane is CCCC1CN(CC(C)(C)c2cccs2)CCCN1.
What is the InChIKey of 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane?
The InChIKey is WNDOMMRATWXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-4-7-14-12-18(10-6-9-17-14)13-16(2,3)15-8-5-11-19-15/h5,8,11,14,17H,4,6-7,9-10,12-13H2,1-3H3.
What are the key properties of 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane?
1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane has a molecular weight of 280.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 80527693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).