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

C22H23N3OS — CID 52952420

IUPAC4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16,21,26H,9-14H2
InChIKeyIANRROVFSPTZDU-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.02
Rot. Bonds5

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

4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 52952420) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile
PubChem CID52952420
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C22H23N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16,21,26H,9-14H2
InChIKeyIANRROVFSPTZDU-UHFFFAOYSA-N
XLogP4.02
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-(4-(3-(Benzo[b]thiophen-3-yl)-3-hydroxypropyl)piperazin-1-yl)phenol
CID 10619048
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
1-(5-Fluoro-1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-ol
CID 11091096
4-[4-(3-Benzo[b]thiophen-3-yl-3-hydroxypropylamino)piperidin-1-yl]benzonitrile
CID 24901425
1-Benzo[b]thiophen-3-yl-3-[4-(1,2-dihydro-quinolin-2-yl)-piperazin-1-yl]-propan-1-ol
CID 44354158
4-[4-[3-(1-Benzothiophen-3-yl)-3-hydroxypropyl]-1,4-diazepan-1-yl]benzonitrile
CID 52952422
1-(Benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 71591341
2-[4-[3-Hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol
CID 11811048
4-[4-(2-Phenylethyl)-1-piperazinyl]benzo[b]thiophene-2-methanol
CID 15289957

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 52952420) is 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile?
The InChIKey is IANRROVFSPTZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c23-15-17-5-7-18(8-6-17)25-13-11-24(12-14-25)10-9-21(26)20-16-27-22-4-2-1-3-19(20)22/h1-8,16,21,26H,9-14H2.
What are the key properties of 4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 377.51 g/mol, XLogP of 4.02, 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]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 52952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).