1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one

C19H23BrN2OS — CID 55359604

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccccc1
InChIInChI=1S/C19H23BrN2OS/c1-15(16-5-3-2-4-6-16)13-19(23)22-11-9-21(10-12-22)14-17-7-8-18(20)24-17/h2-8,15H,9-14H2,1H3
InChIKeyMFDJVYIOUQJHFQ-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 55359604) has the molecular formula C19H23BrN2OS and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
PubChem CID55359604
Molecular FormulaC19H23BrN2OS
Molecular Weight407.38 g/mol
Exact Mass406.07
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccccc1
InChIInChI=1S/C19H23BrN2OS/c1-15(16-5-3-2-4-6-16)13-19(23)22-11-9-21(10-12-22)14-17-7-8-18(20)24-17/h2-8,15H,9-14H2,1H3
InChIKeyMFDJVYIOUQJHFQ-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30643901
3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 112838759
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800957
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 55361627
4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide
CID 112818030
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55606435
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one (CID 55359604) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is MFDJVYIOUQJHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2OS/c1-15(16-5-3-2-4-6-16)13-19(23)22-11-9-21(10-12-22)14-17-7-8-18(20)24-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 407.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 55359604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).