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

IUPAC2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccco3)cc2)s1
InChIInChI=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)
InChIKeyIKQTZZXAIRVNNU-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.74
Rot. Bonds11

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 Name2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792680
Molecular FormulaC27H26FN5O5S
Molecular Weight551.60 g/mol
Exact Mass551.16
IUPAC Name2-(N-[4-amino-5-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccco3)cc2)s1
InChIInChI=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)
InChIKeyIKQTZZXAIRVNNU-UHFFFAOYSA-N
XLogP3.74
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).