N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide

C24H27F2N3O3S2 — CID 145359530

IUPACN-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)Nc1c(F)cccc1F
InChIInChI=1S/C24H27F2N3O3S2/c1-14(16-9-11-32-12-10-16)27-24-28-15(2)23(33-24)17-7-8-20(31-3)21(13-17)34(30)29-22-18(25)5-4-6-19(22)26/h4-8,13-14,16,29H,9-12H2,1-3H3,(H,27,28)
InChIKeyLIYFYUQUTOUHLY-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.77
Rot. Bonds8

About N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide

N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide (PubChem CID 145359530) has the molecular formula C24H27F2N3O3S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
PubChem CID145359530
Molecular FormulaC24H27F2N3O3S2
Molecular Weight507.63 g/mol
Exact Mass507.15
IUPAC NameN-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)Nc1c(F)cccc1F
InChIInChI=1S/C24H27F2N3O3S2/c1-14(16-9-11-32-12-10-16)27-24-28-15(2)23(33-24)17-7-8-20(31-3)21(13-17)34(30)29-22-18(25)5-4-6-19(22)26/h4-8,13-14,16,29H,9-12H2,1-3H3,(H,27,28)
InChIKeyLIYFYUQUTOUHLY-UHFFFAOYSA-N
XLogP5.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide (CID 145359530) is N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide is COc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide?
The InChIKey is LIYFYUQUTOUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S2/c1-14(16-9-11-32-12-10-16)27-24-28-15(2)23(33-24)17-7-8-20(31-3)21(13-17)34(30)29-22-18(25)5-4-6-19(22)26/h4-8,13-14,16,29H,9-12H2,1-3H3,(H,27,28).
What are the key properties of N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide?
N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide has a molecular weight of 507.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide is sourced from PubChem (CID 145359530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).