5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide

C23H24FN3O3S — CID 58657077

IUPAC5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C23H24FN3O3S/c24-17-9-7-16(8-10-17)14-25-15-18-4-3-5-19(26-18)20-11-12-21(31-20)23(28)27-30-22-6-1-2-13-29-22/h3-5,7-12,22,25H,1-2,6,13-15H2,(H,27,28)
InChIKeyNPHKCVYBFZSXBG-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.43
Rot. Bonds8

About 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide

5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide (PubChem CID 58657077) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide
PubChem CID58657077
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C23H24FN3O3S/c24-17-9-7-16(8-10-17)14-25-15-18-4-3-5-19(26-18)20-11-12-21(31-20)23(28)27-30-22-6-1-2-13-29-22/h3-5,7-12,22,25H,1-2,6,13-15H2,(H,27,28)
InChIKeyNPHKCVYBFZSXBG-UHFFFAOYSA-N
XLogP4.43
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?
The IUPAC name of 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide (CID 58657077) is 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide is O=C(NOC1CCCCO1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)n2)s1.
What is the InChIKey of 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?
The InChIKey is NPHKCVYBFZSXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c24-17-9-7-16(8-10-17)14-25-15-18-4-3-5-19(26-18)20-11-12-21(31-20)23(28)27-30-22-6-1-2-13-29-22/h3-5,7-12,22,25H,1-2,6,13-15H2,(H,27,28).
What are the key properties of 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?
5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]-N-(oxan-2-yloxy)thiophene-2-carboxamide is sourced from PubChem (CID 58657077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).