(2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H36N4O2S — CID 126078280

About (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126078280) has the molecular formula C35H36N4O2S and a molecular weight of 576.77 g/mol. Its IUPAC name is (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126078280
• Molecular Formula: C35H36N4O2S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.26
• IUPAC Name: (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(N4CCCC4)cc3C)c2=O)=N1
• InChI: InChI=1S/C35H36N4O2S/c1-22(2)25-12-14-26(15-13-25)32-31(33(40)37-28-10-6-5-7-11-28)24(4)36-35-39(32)34(41)30(42-35)21-27-16-17-29(20-23(27)3)38-18-8-9-19-38/h5-7,10-17,20-22,32H,8-9,18-19H2,1-4H3,(H,37,40)/b30-21+/t32-/m0/s1
• InChIKey: QHNONGGWNIQGTC-OUXZYKPHSA-N
• XLogP: 5.91
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126078280) is (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(N4CCCC4)cc3C)c2=O)=N1.

What is the InChIKey of (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is QHNONGGWNIQGTC-OUXZYKPHSA-N. The full InChI is InChI=1S/C35H36N4O2S/c1-22(2)25-12-14-26(15-13-25)32-31(33(40)37-28-10-6-5-7-11-28)24(4)36-35-39(32)34(41)30(42-35)21-27-16-17-29(20-23(27)3)38-18-8-9-19-38/h5-7,10-17,20-22,32H,8-9,18-19H2,1-4H3,(H,37,40)/b30-21+/t32-/m0/s1.

What are the key properties of (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 576.77 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126078280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).