N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

C20H23F2N3O2S — CID 56962921

IUPACN-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O2S/c1-3-28-20-18(13(2)10-17(24-20)25-6-8-27-9-7-25)19(26)23-12-14-4-5-15(21)16(22)11-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,23,26)
InChIKeyOSHBDUKZIXTYNL-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.55
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 56962921) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID56962921
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O2S/c1-3-28-20-18(13(2)10-17(24-20)25-6-8-27-9-7-25)19(26)23-12-14-4-5-15(21)16(22)11-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,23,26)
InChIKeyOSHBDUKZIXTYNL-UHFFFAOYSA-N
XLogP3.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (CID 56962921) is N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is CCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is OSHBDUKZIXTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2S/c1-3-28-20-18(13(2)10-17(24-20)25-6-8-27-9-7-25)19(26)23-12-14-4-5-15(21)16(22)11-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 56962921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).