3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

C16H28N2S — CID 64869370

IUPAC3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCc2ccsc2)C(C)CCN1
InChIInChI=1S/C16H28N2S/c1-4-13(2)16-11-18(14(3)5-8-17-16)9-6-15-7-10-19-12-15/h7,10,12-14,16-17H,4-6,8-9,11H2,1-3H3
InChIKeyBNCWGQTVEYTJTM-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.39
Rot. Bonds5

About 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane

3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (PubChem CID 64869370) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
PubChem CID64869370
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCc2ccsc2)C(C)CCN1
InChIInChI=1S/C16H28N2S/c1-4-13(2)16-11-18(14(3)5-8-17-16)9-6-15-7-10-19-12-15/h7,10,12-14,16-17H,4-6,8-9,11H2,1-3H3
InChIKeyBNCWGQTVEYTJTM-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64858412
5-butan-2-yl-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64847641
5-butan-2-yl-2,2-dimethyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64848061
7-methyl-1-(2-phenylethyl)-3-propan-2-yl-1,4-diazepane
CID 64870549
5-butan-2-yl-2-ethyl-2-methyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64847295
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
3-propan-2-yl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64856486
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane (CID 64869370) is 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is CCC(C)C1CN(CCc2ccsc2)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
The InChIKey is BNCWGQTVEYTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-4-13(2)16-11-18(14(3)5-8-17-16)9-6-15-7-10-19-12-15/h7,10,12-14,16-17H,4-6,8-9,11H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane?
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane has a molecular weight of 280.48 g/mol, XLogP of 3.39, 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-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64869370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).