4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide

C25H29N3O3S — CID 87501248

About 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide

4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide (PubChem CID 87501248) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide
• PubChem CID: 87501248
• Molecular Formula: C25H29N3O3S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.19
• IUPAC Name: 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide
• SMILES: [H]/N=C(\N=O)c1ccc(OCCCCCOc2ccc(-c3nc(C)sc3C(C)C)cc2)cc1
• InChI: InChI=1S/C25H29N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,26H,4-6,15-16H2,1-3H3/b26-25-
• InChIKey: NUGLCJRUABBVTP-QPLCGJKRSA-N
• XLogP: 6.96
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide?

The IUPAC name of 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide (CID 87501248) is 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide.

What is the SMILES notation for 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide?

The canonical SMILES for 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide is [H]/N=C(\N=O)c1ccc(OCCCCCOc2ccc(-c3nc(C)sc3C(C)C)cc2)cc1.

What is the InChIKey of 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide?

The InChIKey is NUGLCJRUABBVTP-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,26H,4-6,15-16H2,1-3H3/b26-25-.

What are the key properties of 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide?

4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide has a molecular weight of 451.59 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide is sourced from PubChem (CID 87501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).