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

C30H27N3O3S2 — CID 5267221

IUPAC4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H27N3O3S2/c34-38(35,25-15-8-3-9-16-25)29-30(36-28(31-29)26-17-10-22-37-26)33-20-18-32(19-21-33)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-17,22,27H,18-21H2
InChIKeyDQYILMDPONCYJG-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.15
Rot. Bonds7

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

4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole (PubChem CID 5267221) has the molecular formula C30H27N3O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
PubChem CID5267221
Molecular FormulaC30H27N3O3S2
Molecular Weight541.70 g/mol
Exact Mass541.15
IUPAC Name4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H27N3O3S2/c34-38(35,25-15-8-3-9-16-25)29-30(36-28(31-29)26-17-10-22-37-26)33-20-18-32(19-21-33)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-17,22,27H,18-21H2
InChIKeyDQYILMDPONCYJG-UHFFFAOYSA-N
XLogP6.15
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
CID 5267348
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
CID 18826518
5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
CID 5267327
[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 53045035
4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
CID 5267500
(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
CID 53045073
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole
CID 172898275
[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 51045432
4-[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]morpholine
CID 1110868
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole
CID 16650201
4-(benzenesulfonyl)-5-ethoxy-2-thiophen-2-yl-1,3-oxazole
CID 14931733

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole (CID 5267221) is 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole is O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is DQYILMDPONCYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S2/c34-38(35,25-15-8-3-9-16-25)29-30(36-28(31-29)26-17-10-22-37-26)33-20-18-32(19-21-33)27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-17,22,27H,18-21H2.
What are the key properties of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole?
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 541.70 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 5267221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).