N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

C26H27BrFN3O2S — CID 42710256

IUPACN-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N(CCN1CCN(C(=O)c2ccc(Br)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C26H27BrFN3O2S/c27-22-7-5-21(6-8-22)26(33)30-14-11-29(12-15-30)13-16-31(19-20-3-9-23(28)10-4-20)25(32)18-24-2-1-17-34-24/h1-10,17H,11-16,18-19H2
InChIKeyZBNKNTRPTKVJPD-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.68
Rot. Bonds8

About N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (PubChem CID 42710256) has the molecular formula C26H27BrFN3O2S and a molecular weight of 544.49 g/mol. Its IUPAC name is N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
PubChem CID42710256
Molecular FormulaC26H27BrFN3O2S
Molecular Weight544.49 g/mol
Exact Mass543.10
IUPAC NameN-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)N(CCN1CCN(C(=O)c2ccc(Br)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C26H27BrFN3O2S/c27-22-7-5-21(6-8-22)26(33)30-14-11-29(12-15-30)13-16-31(19-20-3-9-23(28)10-4-20)25(32)18-24-2-1-17-34-24/h1-10,17H,11-16,18-19H2
InChIKeyZBNKNTRPTKVJPD-UHFFFAOYSA-N
XLogP4.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42710253
4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4063947
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42710143
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 42710155
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
[4-[(4-fluorophenoxy)methyl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19585133

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (CID 42710256) is N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)N(CCN1CCN(C(=O)c2ccc(Br)cc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The InChIKey is ZBNKNTRPTKVJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O2S/c27-22-7-5-21(6-8-22)26(33)30-14-11-29(12-15-30)13-16-31(19-20-3-9-23(28)10-4-20)25(32)18-24-2-1-17-34-24/h1-10,17H,11-16,18-19H2.
What are the key properties of N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide has a molecular weight of 544.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42710256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).