2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C27H26FN5O5S — CID 166792680

About 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792680) has the molecular formula C27H26FN5O5S and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 166792680
• Molecular Formula: C27H26FN5O5S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccco3)cc2)s1
• InChI: InChI=1S/C27H26FN5O5S/c1-16(26(30)36)33(19-9-7-18(28)8-10-19)27-31-25(29)24(39-27)23(35)17-5-11-20(12-6-17)38-15-22(34)32(2)14-21-4-3-13-37-21/h3-13,16H,14-15,29H2,1-2H3,(H2,30,36)
• InChIKey: IKQTZZXAIRVNNU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792680) is 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccco3)cc2)s1.

What is the InChIKey of 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is IKQTZZXAIRVNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5S/c1-16(26(30)36)33(19-9-7-18(28)8-10-19)27-31-25(29)24(39-27)23(35)17-5-11-20(12-6-17)38-15-22(34)32(2)14-21-4-3-13-37-21/h3-13,16H,14-15,29H2,1-2H3,(H2,30,36).

What are the key properties of 2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 551.60 g/mol, XLogP of 3.74, 11 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-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).