4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile

C23H23N3OS — CID 52952308

IUPAC4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3OS/c24-15-17-5-7-19(8-6-17)26-13-10-18(11-14-26)25-12-9-22(27)21-16-28-23-4-2-1-3-20(21)23/h1-8,16,18,25H,9-14H2
InChIKeyYXAMZZULKTZLSP-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.60
Rot. Bonds6

About 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile

4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 52952308) 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]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
PubChem CID52952308
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3OS/c24-15-17-5-7-19(8-6-17)26-13-10-18(11-14-26)25-12-9-22(27)21-16-28-23-4-2-1-3-20(21)23/h1-8,16,18,25H,9-14H2
InChIKeyYXAMZZULKTZLSP-UHFFFAOYSA-N
XLogP4.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 11671674
4-(1-benzothiophen-3-ylmethylamino)-N-hydroxybenzamide
CID 121472945
N-(4-{4-[benzyl(phenyl)amino]piperidin-1-yl}butyl)-benzo[b]thiophen-2-carboxamide
CID 44436765
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428
1-(1-Benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
CID 52952307
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
1-(5-Fluorobenzo[b]thiophene-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazino]-1-propanone
CID 132991427
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155513265
(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155527168
1-(1-Benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162674749
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile (CID 52952308) is 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is YXAMZZULKTZLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c24-15-17-5-7-19(8-6-17)26-13-10-18(11-14-26)25-12-9-22(27)21-16-28-23-4-2-1-3-20(21)23/h1-8,16,18,25H,9-14H2.
What are the key properties of 4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile?
4-[4-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.60, 6 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-oxopropyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 52952308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).