tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H34N6O6S — CID 176600056

About tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176600056) has the molecular formula C32H34N6O6S and a molecular weight of 630.73 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176600056
• Molecular Formula: C32H34N6O6S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.23
• IUPAC Name: tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN=S(C)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(-c4ccc(C#N)cc4)no3)n2)cc1
• InChI: InChI=1S/C32H34N6O6S/c1-31(2,3)42-29(39)38(30(40)43-32(4,5)6)28-27(26-17-24(37-44-26)21-11-9-20(18-33)10-12-21)36-25(19-35-28)22-13-15-23(16-14-22)45(8,41)34-7/h9-17,19H,1-8H3
• InChIKey: YIHNJTGXYUPJKC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 160.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176600056) is tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN=S(C)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(-c4ccc(C#N)cc4)no3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is YIHNJTGXYUPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O6S/c1-31(2,3)42-29(39)38(30(40)43-32(4,5)6)28-27(26-17-24(37-44-26)21-11-9-20(18-33)10-12-21)36-25(19-35-28)22-13-15-23(16-14-22)45(8,41)34-7/h9-17,19H,1-8H3.

What are the key properties of tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 630.73 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176600056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).