[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H26FN3O4S — CID 55324725

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(=O)N(c1nc(COC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cs1)c1ccccc1F
InChIInChI=1S/C25H26FN3O4S/c1-16(2)23(28-22(31)13-18-9-5-4-6-10-18)24(32)33-14-19-15-34-25(27-19)29(17(3)30)21-12-8-7-11-20(21)26/h4-12,15-16,23H,13-14H2,1-3H3,(H,28,31)
InChIKeyPCHHWGWUWQDRLZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.39
Rot. Bonds9

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55324725) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID55324725
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(=O)N(c1nc(COC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cs1)c1ccccc1F
InChIInChI=1S/C25H26FN3O4S/c1-16(2)23(28-22(31)13-18-9-5-4-6-10-18)24(32)33-14-19-15-34-25(27-19)29(17(3)30)21-12-8-7-11-20(21)26/h4-12,15-16,23H,13-14H2,1-3H3,(H,28,31)
InChIKeyPCHHWGWUWQDRLZ-UHFFFAOYSA-N
XLogP4.39
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42985080
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305941
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
CID 55442289
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
N-[4-[(2-acetyl-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 112819000
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852073
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 41061006
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55324725) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(=O)N(c1nc(COC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is PCHHWGWUWQDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-16(2)23(28-22(31)13-18-9-5-4-6-10-18)24(32)33-14-19-15-34-25(27-19)29(17(3)30)21-12-8-7-11-20(21)26/h4-12,15-16,23H,13-14H2,1-3H3,(H,28,31).
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 483.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55324725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).