dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C27H28N4O7S — CID 21296743

About dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296743) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• PubChem CID: 21296743
• Molecular Formula: C27H28N4O7S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.17
• IUPAC Name: dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1Nc1nc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C27H28N4O7S/c1-15-21(24(32)37-4)23(22(25(33)38-5)27(2,30-15)17-9-7-6-8-10-17)29-26-28-18(14-39-26)16-11-12-20(36-3)19(13-16)31(34)35/h6-14,22-23,30H,1-5H3,(H,28,29)
• InChIKey: KCXBJAFXXUOGKC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296743) is dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1Nc1nc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1.

What is the InChIKey of dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

The InChIKey is KCXBJAFXXUOGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-15-21(24(32)37-4)23(22(25(33)38-5)27(2,30-15)17-9-7-6-8-10-17)29-26-28-18(14-39-26)16-11-12-20(36-3)19(13-16)31(34)35/h6-14,22-23,30H,1-5H3,(H,28,29).

What are the key properties of dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?

dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 552.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).