2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

C20H15F4N5O5S — CID 166792712

IUPAC2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCC(C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H15F4N5O5S/c1-8(17(26)31)29(10-3-4-11-12(6-10)34-20(23,24)33-11)19-28-16(25)15(35-19)14(30)9-2-5-13(27-7-9)32-18(21)22/h2-8,18H,25H2,1H3,(H2,26,31)
InChIKeyJEVNKWFVOCUTNZ-UHFFFAOYSA-N
MW513.43 g/mol
LogP3.29
Rot. Bonds8

About 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (PubChem CID 166792712) has the molecular formula C20H15F4N5O5S and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
PubChem CID166792712
Molecular FormulaC20H15F4N5O5S
Molecular Weight513.43 g/mol
Exact Mass513.07
IUPAC Name2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCC(C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H15F4N5O5S/c1-8(17(26)31)29(10-3-4-11-12(6-10)34-20(23,24)33-11)19-28-16(25)15(35-19)14(30)9-2-5-13(27-7-9)32-18(21)22/h2-8,18H,25H2,1H3,(H2,26,31)
InChIKeyJEVNKWFVOCUTNZ-UHFFFAOYSA-N
XLogP3.29
TPSA142.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 175849754
(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide
CID 175860231
(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide
CID 175860233
2-(N-[4-amino-5-[6-(difluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792622
2-[N-[4-amino-5-(4-chlorobenzoyl)-1,3-thiazol-2-yl]-4-(difluoromethoxy)-3-fluoroanilino]propanamide
CID 166792632
(2R)-2-(N-[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-chloroanilino)propanamide
CID 166792532
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
2-(N-[4-amino-5-(4-hydroxybenzoyl)-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
CID 166792687
2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-3-chloro-4-fluoroanilino)propanamide
CID 166792703
(2R)-2-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)-(6-fluoro-3-pyridinyl)amino]propanamide
CID 175849886
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792741
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
CID 166792590

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The IUPAC name of 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (CID 166792712) is 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.
What is the SMILES notation for 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The canonical SMILES for 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is CC(C(N)=O)N(c1ccc2c(c1)OC(F)(F)O2)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1.
What is the InChIKey of 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The InChIKey is JEVNKWFVOCUTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O5S/c1-8(17(26)31)29(10-3-4-11-12(6-10)34-20(23,24)33-11)19-28-16(25)15(35-19)14(30)9-2-5-13(27-7-9)32-18(21)22/h2-8,18H,25H2,1H3,(H2,26,31).
What are the key properties of 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide has a molecular weight of 513.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is sourced from PubChem (CID 166792712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).