[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone

C15H16BrCl2N3OS — CID 55628706

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(Cl)c1Cl
InChIInChI=1S/C15H16BrCl2N3OS/c1-19-12(8-11(17)14(19)18)15(22)21-6-4-20(5-7-21)9-10-2-3-13(16)23-10/h2-3,8H,4-7,9H2,1H3
InChIKeyNWENXXIBLIBBLT-UHFFFAOYSA-N
MW437.19 g/mol
LogP4.11
Rot. Bonds3

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone (PubChem CID 55628706) has the molecular formula C15H16BrCl2N3OS and a molecular weight of 437.19 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
PubChem CID55628706
Molecular FormulaC15H16BrCl2N3OS
Molecular Weight437.19 g/mol
Exact Mass434.96
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(Cl)c1Cl
InChIInChI=1S/C15H16BrCl2N3OS/c1-19-12(8-11(17)14(19)18)15(22)21-6-4-20(5-7-21)9-10-2-3-13(16)23-10/h2-3,8H,4-7,9H2,1H3
InChIKeyNWENXXIBLIBBLT-UHFFFAOYSA-N
XLogP4.11
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 51177001
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 55876260
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 9100176

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone (CID 55628706) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone is Cn1c(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(Cl)c1Cl.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone?
The InChIKey is NWENXXIBLIBBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2N3OS/c1-19-12(8-11(17)14(19)18)15(22)21-6-4-20(5-7-21)9-10-2-3-13(16)23-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone has a molecular weight of 437.19 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 55628706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).