(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C17H18Br2N2OS — CID 19325654

IUPAC(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C17H18Br2N2OS/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)17(22)15-10-14(18)16(19)23-15/h2-5,10H,6-9,11H2,1H3
InChIKeySSHQWIXBAIOSIR-UHFFFAOYSA-N
MW458.22 g/mol
LogP4.54
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19325654) has the molecular formula C17H18Br2N2OS and a molecular weight of 458.22 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19325654
Molecular FormulaC17H18Br2N2OS
Molecular Weight458.22 g/mol
Exact Mass455.95
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C17H18Br2N2OS/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)17(22)15-10-14(18)16(19)23-15/h2-5,10H,6-9,11H2,1H3
InChIKeySSHQWIXBAIOSIR-UHFFFAOYSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19325654) is (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SSHQWIXBAIOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2OS/c1-12-4-2-3-5-13(12)11-20-6-8-21(9-7-20)17(22)15-10-14(18)16(19)23-15/h2-5,10H,6-9,11H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 458.22 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).