N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide

C26H35N5O3S2 — CID 46832551

About N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide

N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide (PubChem CID 46832551) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide
• PubChem CID: 46832551
• Molecular Formula: C26H35N5O3S2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.22
• IUPAC Name: N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide
• SMILES: CC(Sc1cnc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)s1)c1ncc(C(C)(C)C)o1
• InChI: InChI=1S/C26H35N5O3S2/c1-17(24-28-15-20(34-24)26(2,3)4)35-23-16-29-25(36-23)31-22(33)14-8-6-5-7-13-21(32)30-19-12-10-9-11-18(19)27/h9-12,15-17H,5-8,13-14,27H2,1-4H3,(H,30,32)(H,29,31,33)
• InChIKey: HESGGCSNESMXSZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 123.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?

The IUPAC name of N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide (CID 46832551) is N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide.

What is the SMILES notation for N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?

The canonical SMILES for N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide is CC(Sc1cnc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)s1)c1ncc(C(C)(C)C)o1.

What is the InChIKey of N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?

The InChIKey is HESGGCSNESMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-17(24-28-15-20(34-24)26(2,3)4)35-23-16-29-25(36-23)31-22(33)14-8-6-5-7-13-21(32)30-19-12-10-9-11-18(19)27/h9-12,15-17H,5-8,13-14,27H2,1-4H3,(H,30,32)(H,29,31,33).

What are the key properties of N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide?

N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide has a molecular weight of 529.73 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-N'-[5-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]octanediamide is sourced from PubChem (CID 46832551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).