2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide

C19H23FN3O2S+ — CID 3527673

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cccnc1SCc1cccc(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-16-4-1-3-15(13-16)14-26-19-17(5-2-6-22-19)18(24)21-7-8-23-9-11-25-12-10-23/h1-6,13H,7-12,14H2,(H,21,24)/p+1
InChIKeyZEPFAKBTHXYYFQ-UHFFFAOYSA-O
MW376.48 g/mol
LogP1.16
Rot. Bonds7

About 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide

2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide (PubChem CID 3527673) has the molecular formula C19H23FN3O2S+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide
PubChem CID3527673
Molecular FormulaC19H23FN3O2S+
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cccnc1SCc1cccc(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-16-4-1-3-15(13-16)14-26-19-17(5-2-6-22-19)18(24)21-7-8-23-9-11-25-12-10-23/h1-6,13H,7-12,14H2,(H,21,24)/p+1
InChIKeyZEPFAKBTHXYYFQ-UHFFFAOYSA-O
XLogP1.16
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide (CID 3527673) is 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide is O=C(NCC[NH+]1CCOCC1)c1cccnc1SCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide?
The InChIKey is ZEPFAKBTHXYYFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O2S/c20-16-4-1-3-15(13-16)14-26-19-17(5-2-6-22-19)18(24)21-7-8-23-9-11-25-12-10-23/h1-6,13H,7-12,14H2,(H,21,24)/p+1.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide?
2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 3527673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).