N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide

C20H26BrN3OS — CID 42926099

IUPACN-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide
SMILESCCC(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C20H26BrN3OS/c1-2-18(20(25)22-14-16-6-4-3-5-7-16)24-12-10-23(11-13-24)15-17-8-9-19(21)26-17/h3-9,18H,2,10-15H2,1H3,(H,22,25)
InChIKeyYRQSDQYBOOQLFU-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.72
Rot. Bonds7

About N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide

N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide (PubChem CID 42926099) has the molecular formula C20H26BrN3OS and a molecular weight of 436.42 g/mol. Its IUPAC name is N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide
PubChem CID42926099
Molecular FormulaC20H26BrN3OS
Molecular Weight436.42 g/mol
Exact Mass435.10
IUPAC NameN-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide
SMILESCCC(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C20H26BrN3OS/c1-2-18(20(25)22-14-16-6-4-3-5-7-16)24-12-10-23(11-13-24)15-17-8-9-19(21)26-17/h3-9,18H,2,10-15H2,1H3,(H,22,25)
InChIKeyYRQSDQYBOOQLFU-UHFFFAOYSA-N
XLogP3.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide?
The IUPAC name of N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide (CID 42926099) is N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide is CCC(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide?
The InChIKey is YRQSDQYBOOQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3OS/c1-2-18(20(25)22-14-16-6-4-3-5-7-16)24-12-10-23(11-13-24)15-17-8-9-19(21)26-17/h3-9,18H,2,10-15H2,1H3,(H,22,25).
What are the key properties of N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide?
N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide has a molecular weight of 436.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 42926099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).