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

C19H23BrFN3OS — CID 30721472

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H23BrFN3OS/c1-14(15-2-4-16(21)5-3-15)22-19(25)13-24-10-8-23(9-11-24)12-17-6-7-18(20)26-17/h2-7,14H,8-13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyZDDCDWMAKPFSRQ-AWEZNQCLSA-N
MW440.38 g/mol
LogP3.64
Rot. Bonds6

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

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 30721472) has the molecular formula C19H23BrFN3OS and a molecular weight of 440.38 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID30721472
Molecular FormulaC19H23BrFN3OS
Molecular Weight440.38 g/mol
Exact Mass439.07
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H23BrFN3OS/c1-14(15-2-4-16(21)5-3-15)22-19(25)13-24-10-8-23(9-11-24)12-17-6-7-18(20)26-17/h2-7,14H,8-13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyZDDCDWMAKPFSRQ-AWEZNQCLSA-N
XLogP3.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (CID 30721472) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is ZDDCDWMAKPFSRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23BrFN3OS/c1-14(15-2-4-16(21)5-3-15)22-19(25)13-24-10-8-23(9-11-24)12-17-6-7-18(20)26-17/h2-7,14H,8-13H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 440.38 g/mol, XLogP of 3.64, 6 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-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 30721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).