1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide

C18H20N6O4S — CID 3341718

About 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide

1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 3341718) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 3341718
• Molecular Formula: C18H20N6O4S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.13
• IUPAC Name: 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
• SMILES: Cc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCC(C(N)=O)CC3)c(O)n2n1
• InChI: InChI=1S/C18H20N6O4S/c1-10-20-18-23(21-10)17(26)15(29-18)14(11-2-4-13(5-3-11)24(27)28)22-8-6-12(7-9-22)16(19)25/h2-5,12,14,26H,6-9H2,1H3,(H2,19,25)
• InChIKey: MOKCBFGBANNBIA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide (CID 3341718) is 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide is Cc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCC(C(N)=O)CC3)c(O)n2n1.

What is the InChIKey of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide?

The InChIKey is MOKCBFGBANNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-10-20-18-23(21-10)17(26)15(29-18)14(11-2-4-13(5-3-11)24(27)28)22-8-6-12(7-9-22)16(19)25/h2-5,12,14,26H,6-9H2,1H3,(H2,19,25).

What are the key properties of 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide?

1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3341718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).