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

C23H25N3OS — CID 24901425

IUPAC4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/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/h1-8,16,18,22,25,27H,9-14H2
InChIKeyBLZFUNSVSSNHRB-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.46
Rot. Bonds6

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

4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 24901425) 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]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile
PubChem CID24901425
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/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/h1-8,16,18,22,25,27H,9-14H2
InChIKeyBLZFUNSVSSNHRB-UHFFFAOYSA-N
XLogP4.46
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile (CID 24901425) is 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]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-hydroxypropyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is BLZFUNSVSSNHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/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/h1-8,16,18,22,25,27H,9-14H2.
What are the key properties of 4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile?
4-[4-[[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 391.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 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]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 24901425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).