1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C19H20N2O2S — CID 134711962

IUPAC1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H20N2O2S/c22-19(18-12-16-4-1-2-5-17(16)23-18)21-8-3-7-20(9-10-21)13-15-6-11-24-14-15/h1-2,4-6,11-12,14H,3,7-10,13H2
InChIKeyWFACFGQLSPRDGV-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.84
Rot. Bonds3

About 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134711962) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID134711962
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H20N2O2S/c22-19(18-12-16-4-1-2-5-17(16)23-18)21-8-3-7-20(9-10-21)13-15-6-11-24-14-15/h1-2,4-6,11-12,14H,3,7-10,13H2
InChIKeyWFACFGQLSPRDGV-UHFFFAOYSA-N
XLogP3.84
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
(5-chloro-1-benzofuran-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9182011
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 63394374
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
1-benzofuran-2-yl-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786966
(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3867592
1-benzofuran-2-yl-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 34019768
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(4-amino-1H-pyrrol-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 61140524
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 134711962) is 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WFACFGQLSPRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-19(18-12-16-4-1-2-5-17(16)23-18)21-8-3-7-20(9-10-21)13-15-6-11-24-14-15/h1-2,4-6,11-12,14H,3,7-10,13H2.
What are the key properties of 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 340.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134711962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).