(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

C16H18BrN3OS — CID 119832810

IUPAC(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H18BrN3OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11,18H2
InChIKeyPFWGRNVQTOCDRV-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.05
Rot. Bonds3

About (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 119832810) has the molecular formula C16H18BrN3OS and a molecular weight of 380.31 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID119832810
Molecular FormulaC16H18BrN3OS
Molecular Weight380.31 g/mol
Exact Mass379.04
IUPAC Name(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H18BrN3OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11,18H2
InChIKeyPFWGRNVQTOCDRV-UHFFFAOYSA-N
XLogP3.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903039
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
(3-aminophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399318
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
[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
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(3-iodophenyl)methanone
CID 27841614
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 119832810) is (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is Nc1cccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is PFWGRNVQTOCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3OS/c17-15-5-4-14(22-15)11-19-6-8-20(9-7-19)16(21)12-2-1-3-13(18)10-12/h1-5,10H,6-9,11,18H2.
What are the key properties of (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 380.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 119832810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).