(5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H23N5O2S2 — CID 997468

About (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 997468) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 997468
• Molecular Formula: C25H23N5O2S2
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.13
• IUPAC Name: (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(sc(=Cc3cnn(C)c3C)c2=O)=N1
• InChI: InChI=1S/C25H23N5O2S2/c1-14-8-5-6-9-18(14)28-23(31)21-15(2)27-25-30(22(21)19-10-7-11-33-19)24(32)20(34-25)12-17-13-26-29(4)16(17)3/h5-13,22H,1-4H3,(H,28,31)/t22-/m1/s1
• InChIKey: KLFKOUFSTKTIAQ-JOCHJYFZSA-N
• XLogP: 3.29
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 997468) is (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(sc(=Cc3cnn(C)c3C)c2=O)=N1.

What is the InChIKey of (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is KLFKOUFSTKTIAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c1-14-8-5-6-9-18(14)28-23(31)21-15(2)27-25-30(22(21)19-10-7-11-33-19)24(32)20(34-25)12-17-13-26-29(4)16(17)3/h5-13,22H,1-4H3,(H,28,31)/t22-/m1/s1.

What are the key properties of (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 997468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).