2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide

C20H18FN3O3S — CID 55757030

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1cccnc1SCc1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C20H18FN3O3S/c21-15-7-5-14(6-8-15)13-28-20-17(4-1-9-22-20)19(26)24-12-18(25)23-11-16-3-2-10-27-16/h1-10H,11-13H2,(H,23,25)(H,24,26)
InChIKeyHHXTVUQICBOHMK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.15
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 55757030) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide
PubChem CID55757030
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1cccnc1SCc1ccc(F)cc1)NCc1ccco1
InChIInChI=1S/C20H18FN3O3S/c21-15-7-5-14(6-8-15)13-28-20-17(4-1-9-22-20)19(26)24-12-18(25)23-11-16-3-2-10-27-16/h1-10H,11-13H2,(H,23,25)(H,24,26)
InChIKeyHHXTVUQICBOHMK-UHFFFAOYSA-N
XLogP3.15
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide (CID 55757030) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide is O=C(CNC(=O)c1cccnc1SCc1ccc(F)cc1)NCc1ccco1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide?
The InChIKey is HHXTVUQICBOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-15-7-5-14(6-8-15)13-28-20-17(4-1-9-22-20)19(26)24-12-18(25)23-11-16-3-2-10-27-16/h1-10H,11-13H2,(H,23,25)(H,24,26).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 55757030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).