4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile

C23H25N3OS — CID 52952422

IUPAC4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c24-16-18-6-8-19(9-7-18)26-12-3-11-25(14-15-26)13-10-22(27)21-17-28-23-5-2-1-4-20(21)23/h1-2,4-9,17,22,27H,3,10-15H2
InChIKeyKWVWKSYSKYACBE-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.41
Rot. Bonds5

About 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 52952422) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID52952422
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c24-16-18-6-8-19(9-7-18)26-12-3-11-25(14-15-26)13-10-22(27)21-17-28-23-5-2-1-4-20(21)23/h1-2,4-9,17,22,27H,3,10-15H2
InChIKeyKWVWKSYSKYACBE-UHFFFAOYSA-N
XLogP4.41
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

1-Benzothiophen-2-yl-(4-dimethylaminophenyl)methanol
CID 237069
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-chlorophenyl)piperazin-1-yl)propan-1-ol
CID 10596337
1-(Benzo[b]thiophen-3-yl)-3-(4-(benzo[b]thiophen-5-yl)piperazin-1-yl)propan-1-ol
CID 11732304
1-(Benzo[b]thiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-ol
CID 11079928
4-[4-(3-Benzo[b]thiophen-3-yl-3-hydroxypropylamino)piperidin-1-yl]benzonitrile
CID 24901425
4-[4-[3-(1-Benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 52952420
1-(1-Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
CID 52952421
[4-[4-[3-(5-Fluoro-1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenyl]methanediol
CID 69834099
1-(1-Benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 141109417
3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 141109420
1-(5-Fluoro-1-benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 141109425
1-(5-Fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 141109432

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile (CID 52952422) is 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is KWVWKSYSKYACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c24-16-18-6-8-19(9-7-18)26-12-3-11-25(14-15-26)13-10-22(27)21-17-28-23-5-2-1-4-20(21)23/h1-2,4-9,17,22,27H,3,10-15H2.
What are the key properties of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 391.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 52952422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).