2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide

C17H19BrFN3OS — CID 9258950

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C17H19BrFN3OS/c18-16-5-4-15(24-16)11-21-6-8-22(9-7-21)12-17(23)20-14-3-1-2-13(19)10-14/h1-5,10H,6-9,11-12H2,(H,20,23)
InChIKeyMKKTZVNEEKVQLD-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9258950) has the molecular formula C17H19BrFN3OS and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9258950
Molecular FormulaC17H19BrFN3OS
Molecular Weight412.33 g/mol
Exact Mass411.04
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C17H19BrFN3OS/c18-16-5-4-15(24-16)11-21-6-8-22(9-7-21)12-17(23)20-14-3-1-2-13(19)10-14/h1-5,10H,6-9,11-12H2,(H,20,23)
InChIKeyMKKTZVNEEKVQLD-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(3-fluorophenyl)acetamide
CID 106046896
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(3-fluorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8690682
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(3-fluorophenyl)acetamide
CID 43252639
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55831285
2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9044678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (CID 9258950) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is MKKTZVNEEKVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3OS/c18-16-5-4-15(24-16)11-21-6-8-22(9-7-21)12-17(23)20-14-3-1-2-13(19)10-14/h1-5,10H,6-9,11-12H2,(H,20,23).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 412.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9258950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).