N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide

C25H23F2N3O2S — CID 46100593

IUPACN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1nc2cc(C)ccc2o1)Cc1cc(F)ccc1F
InChIInChI=1S/C25H23F2N3O2S/c1-3-11-33-24-19(5-4-10-28-24)25(31)30(14-17-13-18(26)7-8-20(17)27)15-23-29-21-12-16(2)6-9-22(21)32-23/h4-10,12-13H,3,11,14-15H2,1-2H3
InChIKeyZZDOULDVODVFIC-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.15
Rot. Bonds8

About N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide (PubChem CID 46100593) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
PubChem CID46100593
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1nc2cc(C)ccc2o1)Cc1cc(F)ccc1F
InChIInChI=1S/C25H23F2N3O2S/c1-3-11-33-24-19(5-4-10-28-24)25(31)30(14-17-13-18(26)7-8-20(17)27)15-23-29-21-12-16(2)6-9-22(21)32-23/h4-10,12-13H,3,11,14-15H2,1-2H3
InChIKeyZZDOULDVODVFIC-UHFFFAOYSA-N
XLogP6.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide (CID 46100593) is N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide is CCCSc1ncccc1C(=O)N(Cc1nc2cc(C)ccc2o1)Cc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The InChIKey is ZZDOULDVODVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-3-11-33-24-19(5-4-10-28-24)25(31)30(14-17-13-18(26)7-8-20(17)27)15-23-29-21-12-16(2)6-9-22(21)32-23/h4-10,12-13H,3,11,14-15H2,1-2H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46100593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).