N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C26H25N3O5S2 — CID 137463829

About N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463829) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463829
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C26H25N3O5S2/c1-4-5-12-33-19-8-6-18(7-9-19)23-25(34-20-14-16(2)13-17(3)15-20)36-26(27-23)28-24(30)21-10-11-22(35-21)29(31)32/h6-11,13-15H,4-5,12H2,1-3H3,(H,27,28,30)
• InChIKey: CEWSZODDYSBFFT-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463829) is N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2cc(C)cc(C)c2)cc1.

What is the InChIKey of N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is CEWSZODDYSBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-4-5-12-33-19-8-6-18(7-9-19)23-25(34-20-14-16(2)13-17(3)15-20)36-26(27-23)28-24(30)21-10-11-22(35-21)29(31)32/h6-11,13-15H,4-5,12H2,1-3H3,(H,27,28,30).

What are the key properties of N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).