5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C24H24BrN3O5 — CID 17128006

IUPAC5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)c1
InChIInChI=1S/C24H24BrN3O5/c1-31-19-13-16(14-20(15-19)32-2)24(30)28-11-9-27(10-12-28)18-5-3-17(4-6-18)26-23(29)21-7-8-22(25)33-21/h3-8,13-15H,9-12H2,1-2H3,(H,26,29)
InChIKeyNMSQONCETWNDME-UHFFFAOYSA-N
MW514.38 g/mol
LogP4.27
Rot. Bonds6

About 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17128006) has the molecular formula C24H24BrN3O5 and a molecular weight of 514.38 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17128006
Molecular FormulaC24H24BrN3O5
Molecular Weight514.38 g/mol
Exact Mass513.09
IUPAC Name5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)c1
InChIInChI=1S/C24H24BrN3O5/c1-31-19-13-16(14-20(15-19)32-2)24(30)28-11-9-27(10-12-28)18-5-3-17(4-6-18)26-23(29)21-7-8-22(25)33-21/h3-8,13-15H,9-12H2,1-2H3,(H,26,29)
InChIKeyNMSQONCETWNDME-UHFFFAOYSA-N
XLogP4.27
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-bromofuran-2-yl)-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 32823800
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127940
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335416
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 17127955
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
N-[4-(azepane-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 17199012
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-3-methoxybenzamide
CID 3161473
5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17128006) is 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)c1.
What is the InChIKey of 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is NMSQONCETWNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O5/c1-31-19-13-16(14-20(15-19)32-2)24(30)28-11-9-27(10-12-28)18-5-3-17(4-6-18)26-23(29)21-7-8-22(25)33-21/h3-8,13-15H,9-12H2,1-2H3,(H,26,29).
What are the key properties of 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 514.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17128006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).