3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane

C15H26N2S — CID 64950770

IUPAC3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-4-12(2)15-10-17(8-5-7-16-15)13(3)14-6-9-18-11-14/h6,9,11-13,15-16H,4-5,7-8,10H2,1-3H3
InChIKeyDFZIKUFAZHIQPJ-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.52
Rot. Bonds4

About 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane

3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane (PubChem CID 64950770) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
PubChem CID64950770
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-4-12(2)15-10-17(8-5-7-16-15)13(3)14-6-9-18-11-14/h6,9,11-13,15-16H,4-5,7-8,10H2,1-3H3
InChIKeyDFZIKUFAZHIQPJ-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 64942482
3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane
CID 64943819
3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64943810
1-[(1S)-1-thiophen-3-ylethyl]piperazine;dihydrochloride
CID 171280726
3,3-diethyl-1-(1-thiophen-3-ylethyl)piperazine
CID 64954383
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
3-ethyl-3-methyl-1-(1-thiophen-3-ylethyl)piperazine
CID 64953980
3-butan-2-yl-1-(1-thiophen-2-ylpropan-2-yl)piperazine
CID 64954403

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane (CID 64950770) is 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane is CCC(C)C1CN(C(C)c2ccsc2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane?
The InChIKey is DFZIKUFAZHIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-12(2)15-10-17(8-5-7-16-15)13(3)14-6-9-18-11-14/h6,9,11-13,15-16H,4-5,7-8,10H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane?
3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane has a molecular weight of 266.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64950770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).