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

C26H24ClN3OS — CID 71456831

IUPAC3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H24ClN3OS/c27-24-22-6-1-2-7-23(22)32-25(24)26(31)30(21-10-14-29-15-11-21)17-18-4-3-5-20(16-18)19-8-12-28-13-9-19/h1-9,12-13,16,21,29H,10-11,14-15,17H2
InChIKeySNYCDZBZXXRUCR-UHFFFAOYSA-N
MW462.02 g/mol
LogP6.01
Rot. Bonds5

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

3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71456831) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71456831
Molecular FormulaC26H24ClN3OS
Molecular Weight462.02 g/mol
Exact Mass461.13
IUPAC Name3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H24ClN3OS/c27-24-22-6-1-2-7-23(22)32-25(24)26(31)30(21-10-14-29-15-11-21)17-18-4-3-5-20(16-18)19-8-12-28-13-9-19/h1-9,12-13,16,21,29H,10-11,14-15,17H2
InChIKeySNYCDZBZXXRUCR-UHFFFAOYSA-N
XLogP6.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71456831) is 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1.
What is the InChIKey of 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SNYCDZBZXXRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c27-24-22-6-1-2-7-23(22)32-25(24)26(31)30(21-10-14-29-15-11-21)17-18-4-3-5-20(16-18)19-8-12-28-13-9-19/h1-9,12-13,16,21,29H,10-11,14-15,17H2.
What are the key properties of 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71456831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).