1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one

C20H24BrN3O3S2 — CID 53083252

IUPAC1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one
SMILESCc1cccc(CN2CCN(C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)C2=O)c1
InChIInChI=1S/C20H24BrN3O3S2/c1-15-3-2-4-16(13-15)14-22-11-12-24(20(22)25)17-7-9-23(10-8-17)29(26,27)19-6-5-18(21)28-19/h2-6,13,17H,7-12,14H2,1H3
InChIKeyIJHMZGILBZWWNJ-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.91
Rot. Bonds5

About 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one

1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one (PubChem CID 53083252) has the molecular formula C20H24BrN3O3S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one
PubChem CID53083252
Molecular FormulaC20H24BrN3O3S2
Molecular Weight498.47 g/mol
Exact Mass497.04
IUPAC Name1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one
SMILESCc1cccc(CN2CCN(C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)C2=O)c1
InChIInChI=1S/C20H24BrN3O3S2/c1-15-3-2-4-16(13-15)14-22-11-12-24(20(22)25)17-7-9-23(10-8-17)29(26,27)19-6-5-18(21)28-19/h2-6,13,17H,7-12,14H2,1H3
InChIKeyIJHMZGILBZWWNJ-UHFFFAOYSA-N
XLogP3.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one?
The IUPAC name of 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one (CID 53083252) is 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one?
The canonical SMILES for 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one is Cc1cccc(CN2CCN(C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)C2=O)c1.
What is the InChIKey of 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one?
The InChIKey is IJHMZGILBZWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S2/c1-15-3-2-4-16(13-15)14-22-11-12-24(20(22)25)17-7-9-23(10-8-17)29(26,27)19-6-5-18(21)28-19/h2-6,13,17H,7-12,14H2,1H3.
What are the key properties of 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one?
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one has a molecular weight of 498.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 53083252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).