1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C16H20N2O2S — CID 23848048

IUPAC1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C16H20N2O2S/c19-16(12-15-5-2-11-21-15)18-7-3-6-17(8-9-18)13-14-4-1-10-20-14/h1-2,4-5,10-11H,3,6-9,12-13H2
InChIKeyONFQGFVSMWYEIV-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.62
Rot. Bonds4

About 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 23848048) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID23848048
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C16H20N2O2S/c19-16(12-15-5-2-11-21-15)18-7-3-6-17(8-9-18)13-14-4-1-10-20-14/h1-2,4-5,10-11H,3,6-9,12-13H2
InChIKeyONFQGFVSMWYEIV-UHFFFAOYSA-N
XLogP2.62
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 23937651
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 97038886
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 84585261
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 23848048) is 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is ONFQGFVSMWYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-16(12-15-5-2-11-21-15)18-7-3-6-17(8-9-18)13-14-4-1-10-20-14/h1-2,4-5,10-11H,3,6-9,12-13H2.
What are the key properties of 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 304.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 23848048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).