N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide

C27H28N6O5S — CID 59380944

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide (PubChem CID 59380944) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide
• PubChem CID: 59380944
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide
• SMILES: COc1cc(OC)nc(Sc2ccccc2C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n1
• InChI: InChI=1S/C27H28N6O5S/c1-27(2,3)20-14-21(33-38-20)30-25(35)29-17-12-10-16(11-13-17)28-24(34)18-8-6-7-9-19(18)39-26-31-22(36-4)15-23(32-26)37-5/h6-15H,1-5H3,(H,28,34)(H2,29,30,33,35)
• InChIKey: JYZXFDURPLQSLE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide?

The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide (CID 59380944) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide.

What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide?

The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide is COc1cc(OC)nc(Sc2ccccc2C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n1.

What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide?

The InChIKey is JYZXFDURPLQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-27(2,3)20-14-21(33-38-20)30-25(35)29-17-12-10-16(11-13-17)28-24(34)18-8-6-7-9-19(18)39-26-31-22(36-4)15-23(32-26)37-5/h6-15H,1-5H3,(H,28,34)(H2,29,30,33,35).

What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide?

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide has a molecular weight of 548.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide is sourced from PubChem (CID 59380944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).