N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C23H19FN4O2S3 — CID 55756242

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55756242) has the molecular formula C23H19FN4O2S3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 55756242
• Molecular Formula: C23H19FN4O2S3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.07
• IUPAC Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
• SMILES: CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccnc3SCc3ccc(F)cc3)n2)s1
• InChI: InChI=1S/C23H19FN4O2S3/c1-14(29)26-11-17-8-9-20(33-17)19-13-32-23(27-19)28-21(30)18-3-2-10-25-22(18)31-12-15-4-6-16(24)7-5-15/h2-10,13H,11-12H2,1H3,(H,26,29)(H,27,28,30)
• InChIKey: PEHJTILKSOUWEJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55756242) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccnc3SCc3ccc(F)cc3)n2)s1.

What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is PEHJTILKSOUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S3/c1-14(29)26-11-17-8-9-20(33-17)19-13-32-23(27-19)28-21(30)18-3-2-10-25-22(18)31-12-15-4-6-16(24)7-5-15/h2-10,13H,11-12H2,1H3,(H,26,29)(H,27,28,30).

What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55756242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).