tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate

C31H40N6O4 — CID 164846384

About tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate

tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate (PubChem CID 164846384) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate
• PubChem CID: 164846384
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1NN(CCCCCOCC(=O)OC(C)(C)C)c1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C31H40N6O4/c1-22-10-11-25(30-23(2)35-41-24(30)3)18-28(22)34-36(26-12-14-27(15-13-26)37-21-32-20-33-37)16-8-7-9-17-39-19-29(38)40-31(4,5)6/h10-15,18,20-21,34H,7-9,16-17,19H2,1-6H3
• InChIKey: AABLXEWSJNUCPW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate?

The IUPAC name of tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate (CID 164846384) is tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate.

What is the SMILES notation for tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate?

The canonical SMILES for tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate is Cc1ccc(-c2c(C)noc2C)cc1NN(CCCCCOCC(=O)OC(C)(C)C)c1ccc(-n2cncn2)cc1.

What is the InChIKey of tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate?

The InChIKey is AABLXEWSJNUCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-22-10-11-25(30-23(2)35-41-24(30)3)18-28(22)34-36(26-12-14-27(15-13-26)37-21-32-20-33-37)16-8-7-9-17-39-19-29(38)40-31(4,5)6/h10-15,18,20-21,34H,7-9,16-17,19H2,1-6H3.

What are the key properties of tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate?

tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate has a molecular weight of 560.70 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]-4-(1,2,4-triazol-1-yl)anilino]pentoxy]acetate is sourced from PubChem (CID 164846384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).