[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone

C21H23BrN4OS — CID 55635346

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H23BrN4OS/c1-15-13-18(16(2)26(15)20-5-3-4-8-23-20)21(27)25-11-9-24(10-12-25)14-17-6-7-19(22)28-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQLLDGSLMWLOLGK-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.27
Rot. Bonds4

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone (PubChem CID 55635346) has the molecular formula C21H23BrN4OS and a molecular weight of 459.41 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
PubChem CID55635346
Molecular FormulaC21H23BrN4OS
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H23BrN4OS/c1-15-13-18(16(2)26(15)20-5-3-4-8-23-20)21(27)25-11-9-24(10-12-25)14-17-6-7-19(22)28-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQLLDGSLMWLOLGK-UHFFFAOYSA-N
XLogP4.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634930
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78863039
7-[[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55789413
1-[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520501
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 51177001
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 60508114
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354818
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120659674

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone (CID 55635346) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(C)n1-c1ccccn1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
The InChIKey is QLLDGSLMWLOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4OS/c1-15-13-18(16(2)26(15)20-5-3-4-8-23-20)21(27)25-11-9-24(10-12-25)14-17-6-7-19(22)28-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone has a molecular weight of 459.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 55635346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).