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

C26H22ClN3O2S — CID 17117860

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H22ClN3O2S/c27-23-21-8-4-5-9-22(21)33-24(23)25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)26(32)18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,31)
InChIKeyJDGKKBLFTDWKEO-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.77
Rot. Bonds4

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

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17117860) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17117860
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H22ClN3O2S/c27-23-21-8-4-5-9-22(21)33-24(23)25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)26(32)18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,31)
InChIKeyJDGKKBLFTDWKEO-UHFFFAOYSA-N
XLogP5.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.77
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

3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17273895
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
3-chloro-N-(5-pyrrolidin-1-yl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 32948486
3-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9253941
3-chloro-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 54858474

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 17117860) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is JDGKKBLFTDWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c27-23-21-8-4-5-9-22(21)33-24(23)25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)26(32)18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,31).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).