2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C31H33N5O2S — CID 98426464

About 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 98426464) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 98426464
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: Cc1cccc(-n2nc(-c3c(C)nc4scc(CC(=O)N[C@@H](C)CCc5ccccc5)n4c3=O)cc2C)c1C
• InChI: InChI=1S/C31H33N5O2S/c1-19-10-9-13-27(22(19)4)36-21(3)16-26(34-36)29-23(5)33-31-35(30(29)38)25(18-39-31)17-28(37)32-20(2)14-15-24-11-7-6-8-12-24/h6-13,16,18,20H,14-15,17H2,1-5H3,(H,32,37)/t20-/m0/s1
• InChIKey: GIZJQECBFQUYRT-FQEVSTJZSA-N
• XLogP: 5.52
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 98426464) is 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is Cc1cccc(-n2nc(-c3c(C)nc4scc(CC(=O)N[C@@H](C)CCc5ccccc5)n4c3=O)cc2C)c1C.

What is the InChIKey of 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is GIZJQECBFQUYRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-19-10-9-13-27(22(19)4)36-21(3)16-26(34-36)29-23(5)33-31-35(30(29)38)25(18-39-31)17-28(37)32-20(2)14-15-24-11-7-6-8-12-24/h6-13,16,18,20H,14-15,17H2,1-5H3,(H,32,37)/t20-/m0/s1.

What are the key properties of 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 539.71 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).