1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

C17H24N2OS — CID 3343047

IUPAC1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCCc1ccc(CN2CCCN(Cc3ccsc3)CC2)o1
InChIInChI=1S/C17H24N2OS/c1-2-16-4-5-17(20-16)13-19-8-3-7-18(9-10-19)12-15-6-11-21-14-15/h4-6,11,14H,2-3,7-10,12-13H2,1H3
InChIKeyACGHGULUJYPOOQ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.61
Rot. Bonds5

About 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 3343047) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID3343047
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCCc1ccc(CN2CCCN(Cc3ccsc3)CC2)o1
InChIInChI=1S/C17H24N2OS/c1-2-16-4-5-17(20-16)13-19-8-3-7-18(9-10-19)12-15-6-11-21-14-15/h4-6,11,14H,2-3,7-10,12-13H2,1H3
InChIKeyACGHGULUJYPOOQ-UHFFFAOYSA-N
XLogP3.61
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 23961062
9-[(5-methylfuran-2-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131644646
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-[(5-ethylfuran-2-yl)methyl]piperazine
CID 62346737
1-[(5-ethylfuran-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 75438528
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 3853424
2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634112
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 3343047) is 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is CCc1ccc(CN2CCCN(Cc3ccsc3)CC2)o1.
What is the InChIKey of 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is ACGHGULUJYPOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-16-4-5-17(20-16)13-19-8-3-7-18(9-10-19)12-15-6-11-21-14-15/h4-6,11,14H,2-3,7-10,12-13H2,1H3.
What are the key properties of 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 304.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 3343047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).