6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

C25H26N4O2S — CID 135372885

IUPAC6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C25H26N4O2S/c30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29/h5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31)
InChIKeyVHGDLEUGKOWEDF-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.50
Rot. Bonds7

About 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 135372885) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID135372885
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C25H26N4O2S/c30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29/h5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31)
InChIKeyVHGDLEUGKOWEDF-UHFFFAOYSA-N
XLogP5.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 135372885) is 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is VHGDLEUGKOWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29/h5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31).
What are the key properties of 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?
6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 446.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 135372885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).