(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C20H25BrFN3OS — CID 30721185

IUPAC(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25BrFN3OS/c1-14(16-3-5-17(22)6-4-16)23-20(26)15(2)25-11-9-24(10-12-25)13-18-7-8-19(21)27-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyOPICUQDXMMTZFM-GJZGRUSLSA-N
MW454.41 g/mol
LogP4.03
Rot. Bonds6

About (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 30721185) has the molecular formula C20H25BrFN3OS and a molecular weight of 454.41 g/mol. Its IUPAC name is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID30721185
Molecular FormulaC20H25BrFN3OS
Molecular Weight454.41 g/mol
Exact Mass453.09
IUPAC Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25BrFN3OS/c1-14(16-3-5-17(22)6-4-16)23-20(26)15(2)25-11-9-24(10-12-25)13-18-7-8-19(21)27-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyOPICUQDXMMTZFM-GJZGRUSLSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 30721185) is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is OPICUQDXMMTZFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25BrFN3OS/c1-14(16-3-5-17(22)6-4-16)23-20(26)15(2)25-11-9-24(10-12-25)13-18-7-8-19(21)27-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 454.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 30721185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).