3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C18H16F3N3O3S2 — CID 2823120

IUPAC3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)16-12-14(22-27-16)15-6-7-17(28-15)29(25,26)24-10-8-23(9-11-24)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyXBECDWVRSSBCGD-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.93
Rot. Bonds4

About 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 2823120) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID2823120
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)16-12-14(22-27-16)15-6-7-17(28-15)29(25,26)24-10-8-23(9-11-24)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyXBECDWVRSSBCGD-UHFFFAOYSA-N
XLogP3.93
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 2823120) is 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is XBECDWVRSSBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c19-18(20,21)16-12-14(22-27-16)15-6-7-17(28-15)29(25,26)24-10-8-23(9-11-24)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 443.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 2823120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).