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

C23H23N3OS — CID 52952202

IUPAC4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3OS/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/h1-2,4-9,17H,3,10-15H2
InChIKeyOCUYPDIHOCKJNR-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.56
Rot. Bonds5

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

4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 52952202) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID52952202
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3OS/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/h1-2,4-9,17H,3,10-15H2
InChIKeyOCUYPDIHOCKJNR-UHFFFAOYSA-N
XLogP4.56
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Benzo[b]thiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-one
CID 10715991
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428
4-[4-[[3-(1-Benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
CID 52952308
1-(5-Fluorobenzo[b]thiophene-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazino]-1-propanone
CID 132991427
1-(1-Benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162674749
Benzo[b]thiophen-3-yl 4-(2-fluorophenyl)piperazinyl ketone
CID 4438957
6-oxo-6H-[1]benzothieno[2,3-c]quinolizine-5-carbonitrile
CID 912946
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
CID 2738563
3-[4-(4-Aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
CID 52952099
4-[4-[3-(1-Benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
CID 52952100
4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile
CID 52952305
Benzo[b]thiophen-3-yl 4-(4-fluorophenyl)piperazinyl ketone
CID 17191275

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile (CID 52952202) is 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-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-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is OCUYPDIHOCKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/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/h1-2,4-9,17H,3,10-15H2.
What are the key properties of 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 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-oxopropyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 52952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).