2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C20H17F3N4O3S — CID 166792768

IUPAC2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cccc(OC(F)F)c2)s1
InChIInChI=1S/C20H17F3N4O3S/c1-10(18(25)29)27(13-7-5-12(21)6-8-13)20-26-17(24)16(31-20)15(28)11-3-2-4-14(9-11)30-19(22)23/h2-10,19H,24H2,1H3,(H2,25,29)
InChIKeyRDTJTLVGVBSNAA-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.71
Rot. Bonds8

About 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792768) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792768
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cccc(OC(F)F)c2)s1
InChIInChI=1S/C20H17F3N4O3S/c1-10(18(25)29)27(13-7-5-12(21)6-8-13)20-26-17(24)16(31-20)15(28)11-3-2-4-14(9-11)30-19(22)23/h2-10,19H,24H2,1H3,(H2,25,29)
InChIKeyRDTJTLVGVBSNAA-UHFFFAOYSA-N
XLogP3.71
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792768) is 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cccc(OC(F)F)c2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is RDTJTLVGVBSNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-10(18(25)29)27(13-7-5-12(21)6-8-13)20-26-17(24)16(31-20)15(28)11-3-2-4-14(9-11)30-19(22)23/h2-10,19H,24H2,1H3,(H2,25,29).
What are the key properties of 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 450.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).