5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C29H30N6O4S — CID 175055089

About 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 175055089) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 175055089
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CCSCC5)o4)c(NC(CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C29H30N6O4S/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-35-34-25(38-26)18-10-12-40-13-11-18)24(33-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,33)
• InChIKey: RTXVAJVBSGDMST-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 175055089) is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The canonical SMILES for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CCSCC5)o4)c(NC(CO)c4ccccc4)n3)cc21.

What is the InChIKey of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The InChIKey is RTXVAJVBSGDMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-35-34-25(38-26)18-10-12-40-13-11-18)24(33-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 558.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 175055089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).