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

C15H26N2S — CID 64858412

IUPAC3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-3-13(2)15-11-17(8-4-7-16-15)9-5-14-6-10-18-12-14/h6,10,12-13,15-16H,3-5,7-9,11H2,1-2H3
InChIKeyDTQJMGSHPFSLTO-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.00
Rot. Bonds5

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

3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (PubChem CID 64858412) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
PubChem CID64858412
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCc2ccsc2)CCCN1
InChIInChI=1S/C15H26N2S/c1-3-13(2)15-11-17(8-4-7-16-15)9-5-14-6-10-18-12-14/h6,10,12-13,15-16H,3-5,7-9,11H2,1-2H3
InChIKeyDTQJMGSHPFSLTO-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64856486
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869318
2-[2-(3-butan-2-yl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
CID 64948802
5-butan-2-yl-2,2-dimethyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64848061
3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
CID 64950770
5-butan-2-yl-2-ethyl-2-methyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64847295
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
CID 105410193
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
5-butan-2-yl-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64847641
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (CID 64858412) is 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is CCC(C)C1CN(CCc2ccsc2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The InChIKey is DTQJMGSHPFSLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-3-13(2)15-11-17(8-4-7-16-15)9-5-14-6-10-18-12-14/h6,10,12-13,15-16H,3-5,7-9,11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane has a molecular weight of 266.45 g/mol, XLogP of 3.00, 5 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-(2-thiophen-3-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64858412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).