2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C14H18BrN3O3S2 — CID 55986110

IUPAC2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)oc1C
InChIInChI=1S/C14H18BrN3O3S2/c1-10-11(2)21-13(16-10)9-17-5-7-18(8-6-17)23(19,20)14-4-3-12(15)22-14/h3-4H,5-9H2,1-2H3
InChIKeyCUQHRNMHXAYYNX-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.62
Rot. Bonds4

About 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 55986110) has the molecular formula C14H18BrN3O3S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID55986110
Molecular FormulaC14H18BrN3O3S2
Molecular Weight420.35 g/mol
Exact Mass419.00
IUPAC Name2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)oc1C
InChIInChI=1S/C14H18BrN3O3S2/c1-10-11(2)21-13(16-10)9-17-5-7-18(8-6-17)23(19,20)14-4-3-12(15)22-14/h3-4H,5-9H2,1-2H3
InChIKeyCUQHRNMHXAYYNX-UHFFFAOYSA-N
XLogP2.62
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole with MolForge

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
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CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094990
1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 22208036
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 4071806
1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684961
1-(5-bromothiophen-2-yl)sulfonyl-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
CID 19684967
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
1-(5-bromothiophen-2-yl)sulfonyl-4-butylsulfonylpiperazine
CID 17264581
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646657
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 33185906

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 55986110) is 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)oc1C.
What is the InChIKey of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is CUQHRNMHXAYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3S2/c1-10-11(2)21-13(16-10)9-17-5-7-18(8-6-17)23(19,20)14-4-3-12(15)22-14/h3-4H,5-9H2,1-2H3.
What are the key properties of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 420.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 55986110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).