N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C25H28N6O4S — CID 91311953

About N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 91311953) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 91311953
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CCCc1ccc(N)c(NC(=O)c2nc3c(s2)CN(/C(C[N+](=O)[O-])=N/c2ccc(OC)cc2)CC3)c1
• InChI: InChI=1S/C25H28N6O4S/c1-3-4-16-5-10-19(26)21(13-16)28-24(32)25-29-20-11-12-30(14-22(20)36-25)23(15-31(33)34)27-17-6-8-18(35-2)9-7-17/h5-10,13H,3-4,11-12,14-15,26H2,1-2H3,(H,28,32)/b27-23+
• InChIKey: LZAQHNXQXLEAHP-SLEBQGDGSA-N
• XLogP: 4.30
• TPSA: 135.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 91311953) is N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CCCc1ccc(N)c(NC(=O)c2nc3c(s2)CN(/C(C[N+](=O)[O-])=N/c2ccc(OC)cc2)CC3)c1.

What is the InChIKey of N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is LZAQHNXQXLEAHP-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-3-4-16-5-10-19(26)21(13-16)28-24(32)25-29-20-11-12-30(14-22(20)36-25)23(15-31(33)34)27-17-6-8-18(35-2)9-7-17/h5-10,13H,3-4,11-12,14-15,26H2,1-2H3,(H,28,32)/b27-23+.

What are the key properties of N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 91311953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).