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

C16H19BrN2OS — CID 1376847

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H19BrN2OS/c1-20-14-4-2-13(3-5-14)19-10-8-18(9-11-19)12-15-6-7-16(17)21-15/h2-7H,8-12H2,1H3
InChIKeyXBEACWWLXMPPKV-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.84
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 1376847) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID1376847
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H19BrN2OS/c1-20-14-4-2-13(3-5-14)19-10-8-18(9-11-19)12-15-6-7-16(17)21-15/h2-7H,8-12H2,1H3
InChIKeyXBEACWWLXMPPKV-UHFFFAOYSA-N
XLogP3.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(5-Bromo-thiophen-2-ylmethyl)-4-(2-methoxy-phenyl)-piperazine
CID 1376848
1-(2-Methoxyphenyl)-4-(2-thienylmethyl)piperazine
CID 763703
1-(2-Methoxyphenyl)-4-(3-thiophenylmethyl)piperazine
CID 765057
1-(2-Ethoxyphenyl)-4-(2-thienylmethyl)piperazine
CID 792460
5-bromo-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}thiophene-2-sulfonamide
CID 3241609
5-Bromo-N-{2-[4-(4-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}thiophene-2-sulfonamide
CID 15988696
N-(1-(4-(4-methoxyphenyl)piperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 16194626
4-methoxy-N-[[5-[(4-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155520891
1-(5-Bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 662640
1-(5-Bromothiophen-2-yl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1319159
5-Bromo-N-[5-(cis-3,5-dimethyl-1-piperazinyl)-2-(methyloxy)phenyl]-2-thiophenesulfonamide
CID 59007058
N-((5-Bromo-2-thienyl)methylene)-4-(2-methoxyphenyl)-1-piperazinamine
CID 5347957

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine (CID 1376847) is 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is XBEACWWLXMPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-20-14-4-2-13(3-5-14)19-10-8-18(9-11-19)12-15-6-7-16(17)21-15/h2-7H,8-12H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 367.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 1376847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).