N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide

C21H26FN3O2S — CID 56963003

IUPACN-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2S/c1-3-11-28-21-19(20(26)23-14-16-5-4-6-17(22)13-16)15(2)12-18(24-21)25-7-9-27-10-8-25/h4-6,12-13H,3,7-11,14H2,1-2H3,(H,23,26)
InChIKeyYWJUUEVYDMEZNQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.80
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide

N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide (PubChem CID 56963003) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide
PubChem CID56963003
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC NameN-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2S/c1-3-11-28-21-19(20(26)23-14-16-5-4-6-17(22)13-16)15(2)12-18(24-21)25-7-9-27-10-8-25/h4-6,12-13H,3,7-11,14H2,1-2H3,(H,23,26)
InChIKeyYWJUUEVYDMEZNQ-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide (CID 56963003) is N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide is CCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide?
The InChIKey is YWJUUEVYDMEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-3-11-28-21-19(20(26)23-14-16-5-4-6-17(22)13-16)15(2)12-18(24-21)25-7-9-27-10-8-25/h4-6,12-13H,3,7-11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide?
N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-propylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 56963003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).