1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine

C15H16BrN3O2S — CID 2837977

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C15H16BrN3O2S/c16-15-6-5-14(22-15)11-17-7-9-18(10-8-17)12-1-3-13(4-2-12)19(20)21/h1-6H,7-11H2
InChIKeyBNHPKPFAHAZVKI-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.74
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine

1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2837977) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2837977
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C15H16BrN3O2S/c16-15-6-5-14(22-15)11-17-7-9-18(10-8-17)12-1-3-13(4-2-12)19(20)21/h1-6H,7-11H2
InChIKeyBNHPKPFAHAZVKI-UHFFFAOYSA-N
XLogP3.74
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 133302553
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine (CID 2837977) is 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is BNHPKPFAHAZVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c16-15-6-5-14(22-15)11-17-7-9-18(10-8-17)12-1-3-13(4-2-12)19(20)21/h1-6H,7-11H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 382.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2837977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).