3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide

C12H15BrF3N3OS — CID 120813763

IUPAC3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1sccc1Br
InChIInChI=1S/C12H15BrF3N3OS/c13-8-1-6-21-10(8)11(20)18-7-9(12(14,15)16)19-4-2-17-3-5-19/h1,6,9,17H,2-5,7H2,(H,18,20)
InChIKeyBIARIYCWERTXOO-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.08
Rot. Bonds4

About 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide

3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 120813763) has the molecular formula C12H15BrF3N3OS and a molecular weight of 386.24 g/mol. Its IUPAC name is 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
PubChem CID120813763
Molecular FormulaC12H15BrF3N3OS
Molecular Weight386.24 g/mol
Exact Mass385.01
IUPAC Name3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1sccc1Br
InChIInChI=1S/C12H15BrF3N3OS/c13-8-1-6-21-10(8)11(20)18-7-9(12(14,15)16)19-4-2-17-3-5-19/h1,6,9,17H,2-5,7H2,(H,18,20)
InChIKeyBIARIYCWERTXOO-UHFFFAOYSA-N
XLogP2.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 120812450
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811919
3-cyclopropyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811281
3-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813069
3-(tetrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813693
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120813533
2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810815
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120812658
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811854
2-thiophen-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120811834

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide (CID 120813763) is 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is BIARIYCWERTXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3OS/c13-8-1-6-21-10(8)11(20)18-7-9(12(14,15)16)19-4-2-17-3-5-19/h1,6,9,17H,2-5,7H2,(H,18,20).
What are the key properties of 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide?
3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 386.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 120813763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).