N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide

C26H22ClN3O3 — CID 1254568

IUPACN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C26H22ClN3O3/c27-20-7-5-18(6-8-20)26(32)30-15-13-29(14-16-30)22-11-9-21(10-12-22)28-25(31)24-17-19-3-1-2-4-23(19)33-24/h1-12,17H,13-16H2,(H,28,31)
InChIKeyPFTNAVXQRWEWPU-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.30
Rot. Bonds4

About N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 1254568) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID1254568
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C26H22ClN3O3/c27-20-7-5-18(6-8-20)26(32)30-15-13-29(14-16-30)22-11-9-21(10-12-22)28-25(31)24-17-19-3-1-2-4-23(19)33-24/h1-12,17H,13-16H2,(H,28,31)
InChIKeyPFTNAVXQRWEWPU-UHFFFAOYSA-N
XLogP5.30
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.30
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

5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide
CID 2011756
3-Amino-N-(4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 1083209
(2S)-2-{[5-(4-chlorophenyl)furan-2-yl]formamido}-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648344
3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71452341
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 9980998
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 10092819
N-[4-[4-(3-Cyanophenyl)piperazin-1-yl]butyl]benzo[b]furan-2-carboxamide
CID 11596521
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide
CID 42625290
N-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)-3-fluorobutyl)-benzofuran-2-carboxamide
CID 53248209
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 57873531
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide
CID 130431317
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 130431325

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide (CID 1254568) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is PFTNAVXQRWEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-20-7-5-18(6-8-20)26(32)30-15-13-29(14-16-30)22-11-9-21(10-12-22)28-25(31)24-17-19-3-1-2-4-23(19)33-24/h1-12,17H,13-16H2,(H,28,31).
What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).