2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C20H19F3N6O3S — CID 156895470

IUPAC2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN3CC(F)(F)C3)no2)s1
InChIInChI=1S/C20H19F3N6O3S/c1-10(18(25)31)29(13-4-2-11(21)3-5-13)19-26-17(24)16(33-19)15(30)14-6-12(27-32-14)7-28-8-20(22,23)9-28/h2-6,10H,7-9,24H2,1H3,(H2,25,31)
InChIKeyUOKABKNTAITCNV-UHFFFAOYSA-N
MW480.47 g/mol
LogP2.55
Rot. Bonds8

About 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 156895470) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID156895470
Molecular FormulaC20H19F3N6O3S
Molecular Weight480.47 g/mol
Exact Mass480.12
IUPAC Name2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN3CC(F)(F)C3)no2)s1
InChIInChI=1S/C20H19F3N6O3S/c1-10(18(25)31)29(13-4-2-11(21)3-5-13)19-26-17(24)16(33-19)15(30)14-6-12(27-32-14)7-28-8-20(22,23)9-28/h2-6,10H,7-9,24H2,1H3,(H2,25,31)
InChIKeyUOKABKNTAITCNV-UHFFFAOYSA-N
XLogP2.55
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(N-[4-amino-5-[3-(hydroxymethyl)-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175848875
2-(N-[4-amino-5-[3-[[cyclopentyl(methyl)amino]methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 156895464
ethyl 5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-1,2-oxazole-3-carboxylate
CID 175848806
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(1,3-difluoropropan-2-yl)-1,2-oxazole-3-carboxamide
CID 175848852
5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(cyclopropylmethyl)-1,2-oxazole-3-carboxamide
CID 175848843
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
CID 156895518
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2,2-dimethylcyclopentyl)-1,2-oxazole-3-carboxamide
CID 156895430
5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-[2-(trifluoromethoxy)ethyl]-1,2-oxazole-3-carboxamide
CID 156895431
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792741
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
CID 166792798
(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849748
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 156895470) is 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(CN3CC(F)(F)C3)no2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is UOKABKNTAITCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3S/c1-10(18(25)31)29(13-4-2-11(21)3-5-13)19-26-17(24)16(33-19)15(30)14-6-12(27-32-14)7-28-8-20(22,23)9-28/h2-6,10H,7-9,24H2,1H3,(H2,25,31).
What are the key properties of 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 480.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[3-[(3,3-difluoroazetidin-1-yl)methyl]-1,2-oxazole-5-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 156895470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).