(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone

C15H22BrNO3S — CID 79917874

IUPAC(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
SMILESCCOCCOC1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C15H22BrNO3S/c1-3-19-8-9-20-12-4-6-17(7-5-12)15(18)13-10-11(2)14(16)21-13/h10,12H,3-9H2,1-2H3
InChIKeyZTTIZKVUJMZWOP-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.48
Rot. Bonds6

About (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone

(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone (PubChem CID 79917874) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
PubChem CID79917874
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
SMILESCCOCCOC1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C15H22BrNO3S/c1-3-19-8-9-20-12-4-6-17(7-5-12)15(18)13-10-11(2)14(16)21-13/h10,12H,3-9H2,1-2H3
InChIKeyZTTIZKVUJMZWOP-UHFFFAOYSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone (CID 79917874) is (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone is CCOCCOC1CCN(C(=O)c2cc(C)c(Br)s2)CC1.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The InChIKey is ZTTIZKVUJMZWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-19-8-9-20-12-4-6-17(7-5-12)15(18)13-10-11(2)14(16)21-13/h10,12H,3-9H2,1-2H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone has a molecular weight of 376.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 79917874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).