3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C26H23ClFN3OS — CID 71449687

IUPAC3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H23ClFN3OS/c27-24-22-5-4-20(28)15-23(22)33-25(24)26(32)31(21-8-12-30-13-9-21)16-17-2-1-3-19(14-17)18-6-10-29-11-7-18/h1-7,10-11,14-15,21,30H,8-9,12-13,16H2
InChIKeyPXYCGGQJKPRBSW-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.15
Rot. Bonds5

About 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71449687) has the molecular formula C26H23ClFN3OS and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71449687
Molecular FormulaC26H23ClFN3OS
Molecular Weight480.01 g/mol
Exact Mass479.12
IUPAC Name3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H23ClFN3OS/c27-24-22-5-4-20(28)15-23(22)33-25(24)26(32)31(21-8-12-30-13-9-21)16-17-2-1-3-19(14-17)18-6-10-29-11-7-18/h1-7,10-11,14-15,21,30H,8-9,12-13,16H2
InChIKeyPXYCGGQJKPRBSW-UHFFFAOYSA-N
XLogP6.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide 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 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71449687) is 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(F)ccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1.
What is the InChIKey of 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PXYCGGQJKPRBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3OS/c27-24-22-5-4-20(28)15-23(22)33-25(24)26(32)31(21-8-12-30-13-9-21)16-17-2-1-3-19(14-17)18-6-10-29-11-7-18/h1-7,10-11,14-15,21,30H,8-9,12-13,16H2.
What are the key properties of 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71449687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).