(2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H31N5O4S — CID 126279362

About (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126279362) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126279362
• Molecular Formula: C33H31N5O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.21
• IUPAC Name: (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c2=O)=N1
• InChI: InChI=1S/C33H31N5O4S/c1-21-15-17-36(18-16-21)27-14-13-26(38(41)42)19-24(27)20-28-32(40)37-30(23-9-5-3-6-10-23)29(22(2)34-33(37)43-28)31(39)35-25-11-7-4-8-12-25/h3-14,19-21,30H,15-18H2,1-2H3,(H,35,39)/b28-20+/t30-/m0/s1
• InChIKey: IZIOSJVTQITRBS-RMNLPTLGSA-N
• XLogP: 5.02
• TPSA: 109.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126279362) is (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c2=O)=N1.

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

The InChIKey is IZIOSJVTQITRBS-RMNLPTLGSA-N. The full InChI is InChI=1S/C33H31N5O4S/c1-21-15-17-36(18-16-21)27-14-13-26(38(41)42)19-24(27)20-28-32(40)37-30(23-9-5-3-6-10-23)29(22(2)34-33(37)43-28)31(39)35-25-11-7-4-8-12-25/h3-14,19-21,30H,15-18H2,1-2H3,(H,35,39)/b28-20+/t30-/m0/s1.

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

(2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).