3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride

C26H24ClN3O2S — CID 24737302

IUPAC3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C(=O)N2CCCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)c1
InChIInChI=1S/C26H23N3O2S.ClH/c27-16-19-3-1-4-21(13-19)26(30)29-9-2-8-28(10-11-29)17-24-15-23-14-20(5-6-25(23)31-24)22-7-12-32-18-22;/h1,3-7,12-15,18H,2,8-11,17H2;1H
InChIKeyRLIWPUKAFDONNC-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.80
Rot. Bonds4

About 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride

3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride (PubChem CID 24737302) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride
PubChem CID24737302
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C(=O)N2CCCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)c1
InChIInChI=1S/C26H23N3O2S.ClH/c27-16-19-3-1-4-21(13-19)26(30)29-9-2-8-28(10-11-29)17-24-15-23-14-20(5-6-25(23)31-24)22-7-12-32-18-22;/h1,3-7,12-15,18H,2,8-11,17H2;1H
InChIKeyRLIWPUKAFDONNC-UHFFFAOYSA-N
XLogP5.80
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

1-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]ethanone
CID 24736200
furan-2-yl-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]methanone
CID 24736206
cyclopropyl-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]methanone
CID 24736208
1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride
CID 24737319
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24737275
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798444
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride (CID 24737302) is 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(C(=O)N2CCCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)c1.
What is the InChIKey of 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride?
The InChIKey is RLIWPUKAFDONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S.ClH/c27-16-19-3-1-4-21(13-19)26(30)29-9-2-8-28(10-11-29)17-24-15-23-14-20(5-6-25(23)31-24)22-7-12-32-18-22;/h1,3-7,12-15,18H,2,8-11,17H2;1H.
What are the key properties of 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride?
3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride has a molecular weight of 478.02 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride is sourced from PubChem (CID 24737302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).