4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole

C19H20BrN3O3S2 — CID 5267500

IUPAC4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
SMILESCCN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O3S2/c1-2-22-9-11-23(12-10-22)19-18(21-17(26-19)16-4-3-13-27-16)28(24,25)15-7-5-14(20)6-8-15/h3-8,13H,2,9-12H2,1H3
InChIKeyIEPBNAKKOJSSAF-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.14
Rot. Bonds5

About 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole

4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole (PubChem CID 5267500) has the molecular formula C19H20BrN3O3S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
PubChem CID5267500
Molecular FormulaC19H20BrN3O3S2
Molecular Weight482.43 g/mol
Exact Mass481.01
IUPAC Name4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
SMILESCCN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O3S2/c1-2-22-9-11-23(12-10-22)19-18(21-17(26-19)16-4-3-13-27-16)28(24,25)15-7-5-14(20)6-8-15/h3-8,13H,2,9-12H2,1H3
InChIKeyIEPBNAKKOJSSAF-UHFFFAOYSA-N
XLogP4.14
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole (CID 5267500) is 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole is CCN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is IEPBNAKKOJSSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2/c1-2-22-9-11-23(12-10-22)19-18(21-17(26-19)16-4-3-13-27-16)28(24,25)15-7-5-14(20)6-8-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 482.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 5267500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).