(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone

C26H25N3O4S2 — CID 53045073

IUPAC(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-18-5-9-20(10-6-18)25(30)28-13-15-29(16-14-28)26-24(27-23(33-26)22-4-3-17-34-22)35(31,32)21-11-7-19(2)8-12-21/h3-12,17H,13-16H2,1-2H3
InChIKeyPAIHBBXUVJPMHQ-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.82
Rot. Bonds5

About (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone

(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone (PubChem CID 53045073) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
PubChem CID53045073
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Name(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-18-5-9-20(10-6-18)25(30)28-13-15-29(16-14-28)26-24(27-23(33-26)22-4-3-17-34-22)35(31,32)21-11-7-19(2)8-12-21/h3-12,17H,13-16H2,1-2H3
InChIKeyPAIHBBXUVJPMHQ-UHFFFAOYSA-N
XLogP4.82
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone (CID 53045073) is (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone?
The InChIKey is PAIHBBXUVJPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-18-5-9-20(10-6-18)25(30)28-13-15-29(16-14-28)26-24(27-23(33-26)22-4-3-17-34-22)35(31,32)21-11-7-19(2)8-12-21/h3-12,17H,13-16H2,1-2H3.
What are the key properties of (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone?
(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone has a molecular weight of 507.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 53045073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).