3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane

C14H24N2S — CID 64942847

IUPAC3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
SMILESCCC1CN(C(C)c2ccc(C)s2)CCCN1
InChIInChI=1S/C14H24N2S/c1-4-13-10-16(9-5-8-15-13)12(3)14-7-6-11(2)17-14/h6-7,12-13,15H,4-5,8-10H2,1-3H3
InChIKeyQTOXNEPEVGOMII-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.19
Rot. Bonds3

About 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane

3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane (PubChem CID 64942847) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
PubChem CID64942847
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
SMILESCCC1CN(C(C)c2ccc(C)s2)CCCN1
InChIInChI=1S/C14H24N2S/c1-4-13-10-16(9-5-8-15-13)12(3)14-7-6-11(2)17-14/h6-7,12-13,15H,4-5,8-10H2,1-3H3
InChIKeyQTOXNEPEVGOMII-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane (CID 64942847) is 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane is CCC1CN(C(C)c2ccc(C)s2)CCCN1.
What is the InChIKey of 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane?
The InChIKey is QTOXNEPEVGOMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-13-10-16(9-5-8-15-13)12(3)14-7-6-11(2)17-14/h6-7,12-13,15H,4-5,8-10H2,1-3H3.
What are the key properties of 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane?
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane has a molecular weight of 252.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64942847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).