3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C26H23ClFN3OS — CID 2214422

IUPAC3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H23ClFN3OS/c27-24-21-6-2-4-8-23(21)33-25(24)26(32)29-19-9-11-20(12-10-19)31-15-13-30(14-16-31)17-18-5-1-3-7-22(18)28/h1-12H,13-17H2,(H,29,32)
InChIKeyBSJSUHXXNGKXLH-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.27
Rot. Bonds5

About 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2214422) has the molecular formula C26H23ClFN3OS and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2214422
Molecular FormulaC26H23ClFN3OS
Molecular Weight480.01 g/mol
Exact Mass479.12
IUPAC Name3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H23ClFN3OS/c27-24-21-6-2-4-8-23(21)33-25(24)26(32)29-19-9-11-20(12-10-19)31-15-13-30(14-16-31)17-18-5-1-3-7-22(18)28/h1-12H,13-17H2,(H,29,32)
InChIKeyBSJSUHXXNGKXLH-UHFFFAOYSA-N
XLogP6.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 2214422) is 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BSJSUHXXNGKXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3OS/c27-24-21-6-2-4-8-23(21)33-25(24)26(32)29-19-9-11-20(12-10-19)31-15-13-30(14-16-31)17-18-5-1-3-7-22(18)28/h1-12H,13-17H2,(H,29,32).
What are the key properties of 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2214422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).