4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide

C25H35N3O3S — CID 108749839

About 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide

4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide (PubChem CID 108749839) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
• PubChem CID: 108749839
• Molecular Formula: C25H35N3O3S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.24
• IUPAC Name: 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
• SMILES: CC(C)CC(=O)N1CCc2nc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2C1
• InChI: InChI=1S/C25H35N3O3S/c1-17(2)15-23(30)28-13-12-20-21(16-28)32-24(26-20)27-22(29)7-6-14-31-19-10-8-18(9-11-19)25(3,4)5/h8-11,17H,6-7,12-16H2,1-5H3,(H,26,27,29)
• InChIKey: ZIDVYTCCCJCRBH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide?

The IUPAC name of 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide (CID 108749839) is 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide.

What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide?

The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide is CC(C)CC(=O)N1CCc2nc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2C1.

What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide?

The InChIKey is ZIDVYTCCCJCRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-17(2)15-23(30)28-13-12-20-21(16-28)32-24(26-20)27-22(29)7-6-14-31-19-10-8-18(9-11-19)25(3,4)5/h8-11,17H,6-7,12-16H2,1-5H3,(H,26,27,29).

What are the key properties of 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide?

4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide has a molecular weight of 457.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide is sourced from PubChem (CID 108749839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).