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

C19H20N2O2S2 — CID 119415677

IUPAC1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSc1cccs1)N1CCCNCC1
InChIInChI=1S/C19H20N2O2S2/c22-19(21-10-4-8-20-9-11-21)18-15(13-25-17-7-3-12-24-17)14-5-1-2-6-16(14)23-18/h1-3,5-7,12,20H,4,8-11,13H2
InChIKeyVOXQDTOPBILJSM-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.22
Rot. Bonds4

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

1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 119415677) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID119415677
Molecular FormulaC19H20N2O2S2
Molecular Weight372.51 g/mol
Exact Mass372.10
IUPAC Name1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSc1cccs1)N1CCCNCC1
InChIInChI=1S/C19H20N2O2S2/c22-19(21-10-4-8-20-9-11-21)18-15(13-25-17-7-3-12-24-17)14-5-1-2-6-16(14)23-18/h1-3,5-7,12,20H,4,8-11,13H2
InChIKeyVOXQDTOPBILJSM-UHFFFAOYSA-N
XLogP4.22
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 56510240
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 17408892
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
1-piperazin-1-yl-3-thiophen-2-ylsulfanylpropan-1-one
CID 62544572

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (CID 119415677) is 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is O=C(c1oc2ccccc2c1CSc1cccs1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is VOXQDTOPBILJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c22-19(21-10-4-8-20-9-11-21)18-15(13-25-17-7-3-12-24-17)14-5-1-2-6-16(14)23-18/h1-3,5-7,12,20H,4,8-11,13H2.
What are the key properties of 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 372.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 119415677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).