N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C25H22FN3O4S2 — CID 137463669

About N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463669) has the molecular formula C25H22FN3O4S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463669
• Molecular Formula: C25H22FN3O4S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(Oc2sc(NC(=O)c3ccc([N+](=O)[O-])s3)nc2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H22FN3O4S2/c1-4-25(2,3)16-7-11-18(12-8-16)33-23-21(15-5-9-17(26)10-6-15)27-24(35-23)28-22(30)19-13-14-20(34-19)29(31)32/h5-14H,4H2,1-3H3,(H,27,28,30)
• InChIKey: DQLCQFRSPLDXSA-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463669) is N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCC(C)(C)c1ccc(Oc2sc(NC(=O)c3ccc([N+](=O)[O-])s3)nc2-c2ccc(F)cc2)cc1.

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

The InChIKey is DQLCQFRSPLDXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S2/c1-4-25(2,3)16-7-11-18(12-8-16)33-23-21(15-5-9-17(26)10-6-15)27-24(35-23)28-22(30)19-13-14-20(34-19)29(31)32/h5-14H,4H2,1-3H3,(H,27,28,30).

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

N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-[4-(2-methylbutan-2-yl)phenoxy]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).