5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole

C30H26FN3O3S2 — CID 5267348

IUPAC5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H26FN3O3S2/c31-24-13-15-25(16-14-24)39(35,36)29-30(37-28(32-29)26-12-7-21-38-26)34-19-17-33(18-20-34)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,21,27H,17-20H2
InChIKeyJFIALHSFYGRUBQ-UHFFFAOYSA-N
MW559.69 g/mol
LogP6.29
Rot. Bonds7

About 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole

5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 5267348) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID5267348
Molecular FormulaC30H26FN3O3S2
Molecular Weight559.69 g/mol
Exact Mass559.14
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H26FN3O3S2/c31-24-13-15-25(16-14-24)39(35,36)29-30(37-28(32-29)26-12-7-21-38-26)34-19-17-33(18-20-34)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,21,27H,17-20H2
InChIKeyJFIALHSFYGRUBQ-UHFFFAOYSA-N
XLogP6.29
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole (CID 5267348) is 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole is O=S(=O)(c1ccc(F)cc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is JFIALHSFYGRUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c31-24-13-15-25(16-14-24)39(35,36)29-30(37-28(32-29)26-12-7-21-38-26)34-19-17-33(18-20-34)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,21,27H,17-20H2.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole?
5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 559.69 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 5267348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).