4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile

C24H31N3O2S — CID 73297286

IUPAC4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3nccs3)C3CCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c25-18-19-6-8-22(9-7-19)29-16-3-13-27-14-10-21(11-15-27)24(28,20-4-1-2-5-20)23-26-12-17-30-23/h6-9,12,17,20-21,28H,1-5,10-11,13-16H2
InChIKeyINLKZOGWBUSMOY-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.57
Rot. Bonds8

About 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 73297286) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID73297286
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3nccs3)C3CCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c25-18-19-6-8-22(9-7-19)29-16-3-13-27-14-10-21(11-15-27)24(28,20-4-1-2-5-20)23-26-12-17-30-23/h6-9,12,17,20-21,28H,1-5,10-11,13-16H2
InChIKeyINLKZOGWBUSMOY-UHFFFAOYSA-N
XLogP4.57
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile (CID 73297286) is 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3nccs3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is INLKZOGWBUSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c25-18-19-6-8-22(9-7-19)29-16-3-13-27-14-10-21(11-15-27)24(28,20-4-1-2-5-20)23-26-12-17-30-23/h6-9,12,17,20-21,28H,1-5,10-11,13-16H2.
What are the key properties of 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 425.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 73297286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).