(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C16H16Br2N2O2S — CID 38573712

IUPAC(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)c1
InChIInChI=1S/C16H16Br2N2O2S/c1-22-12-4-2-3-11(9-12)19-5-7-20(8-6-19)16(21)14-10-13(17)15(18)23-14/h2-4,9-10H,5-8H2,1H3
InChIKeyNQAQPTXTSSOZSE-UHFFFAOYSA-N
MW460.19 g/mol
LogP4.24
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 38573712) has the molecular formula C16H16Br2N2O2S and a molecular weight of 460.19 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID38573712
Molecular FormulaC16H16Br2N2O2S
Molecular Weight460.19 g/mol
Exact Mass457.93
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)c1
InChIInChI=1S/C16H16Br2N2O2S/c1-22-12-4-2-3-11(9-12)19-5-7-20(8-6-19)16(21)14-10-13(17)15(18)23-14/h2-4,9-10H,5-8H2,1H3
InChIKeyNQAQPTXTSSOZSE-UHFFFAOYSA-N
XLogP4.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 17173770
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4827191
[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573949
(2-ethyl-1,3-thiazol-5-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 48572330
[4-(3-methoxyphenyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 31912909
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 38125181
(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 166137418
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 38573712) is (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)c1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NQAQPTXTSSOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O2S/c1-22-12-4-2-3-11(9-12)19-5-7-20(8-6-19)16(21)14-10-13(17)15(18)23-14/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 460.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38573712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).