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

C26H21ClFN3O2S — CID 17273895

IUPAC3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H21ClFN3O2S/c27-23-20-6-2-4-8-22(20)34-24(23)25(32)29-17-9-11-18(12-10-17)30-13-15-31(16-14-30)26(33)19-5-1-3-7-21(19)28/h1-12H,13-16H2,(H,29,32)
InChIKeyPDOGGCXNYIAJBR-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.91
Rot. Bonds4

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

3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17273895) has the molecular formula C26H21ClFN3O2S and a molecular weight of 493.99 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID17273895
Molecular FormulaC26H21ClFN3O2S
Molecular Weight493.99 g/mol
Exact Mass493.10
IUPAC Name3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H21ClFN3O2S/c27-23-20-6-2-4-8-22(20)34-24(23)25(32)29-17-9-11-18(12-10-17)30-13-15-31(16-14-30)26(33)19-5-1-3-7-21(19)28/h1-12H,13-16H2,(H,29,32)
InChIKeyPDOGGCXNYIAJBR-UHFFFAOYSA-N
XLogP5.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.91
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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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
5-bromo-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 2985259
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
3-chloro-N-(5-pyrrolidin-1-yl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 32948486
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4948037
3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9253941
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 17273895) is 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PDOGGCXNYIAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S/c27-23-20-6-2-4-8-22(20)34-24(23)25(32)29-17-9-11-18(12-10-17)30-13-15-31(16-14-30)26(33)19-5-1-3-7-21(19)28/h1-12H,13-16H2,(H,29,32).
What are the key properties of 3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 5.91, 4 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-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17273895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).