tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H38N4O7S — CID 67425731

About tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67425731) has the molecular formula C33H38N4O7S and a molecular weight of 634.76 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 67425731
• Molecular Formula: C33H38N4O7S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)c1
• InChI: InChI=1S/C33H38N4O7S/c1-20(2)45(40,41)24-15-13-22(14-16-24)26-19-34-29(37(30(38)42-32(4,5)6)31(39)43-33(7,8)9)28(35-26)27-18-25(36-44-27)23-12-10-11-21(3)17-23/h10-20H,1-9H3
• InChIKey: WLNAEBNEEIAQGN-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 141.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67425731) is tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)c1.

What is the InChIKey of tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WLNAEBNEEIAQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O7S/c1-20(2)45(40,41)24-15-13-22(14-16-24)26-19-34-29(37(30(38)42-32(4,5)6)31(39)43-33(7,8)9)28(35-26)27-18-25(36-44-27)23-12-10-11-21(3)17-23/h10-20H,1-9H3.

What are the key properties of tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67425731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).