4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

C28H29N3O4S — CID 56963458

About 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 56963458) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 56963458
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1oc(-c2ccc(C(=O)NCc3cccnc3)cc2)nc1CS(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H29N3O4S/c1-19-25(18-36(33,34)24-13-11-23(12-14-24)28(2,3)4)31-27(35-19)22-9-7-21(8-10-22)26(32)30-17-20-6-5-15-29-16-20/h5-16H,17-18H2,1-4H3,(H,30,32)
• InChIKey: STRZWCVRJUENOO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 56963458) is 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is Cc1oc(-c2ccc(C(=O)NCc3cccnc3)cc2)nc1CS(=O)(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is STRZWCVRJUENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-19-25(18-36(33,34)24-13-11-23(12-14-24)28(2,3)4)31-27(35-19)22-9-7-21(8-10-22)26(32)30-17-20-6-5-15-29-16-20/h5-16H,17-18H2,1-4H3,(H,30,32).

What are the key properties of 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 503.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-tert-butylphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 56963458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).