ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C25H34N2O6S — CID 55758341

IUPACethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CCCOc1ccc(C(C)=O)cc1OC)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C25H34N2O6S/c1-6-8-9-14-27(25-26-17(3)23(34-25)24(30)32-7-2)22(29)11-10-15-33-20-13-12-19(18(4)28)16-21(20)31-5/h12-13,16H,6-11,14-15H2,1-5H3
InChIKeyRACFZBVKCUFHFH-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.22
Rot. Bonds14

About ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55758341) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55758341
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CCCOc1ccc(C(C)=O)cc1OC)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C25H34N2O6S/c1-6-8-9-14-27(25-26-17(3)23(34-25)24(30)32-7-2)22(29)11-10-15-33-20-13-12-19(18(4)28)16-21(20)31-5/h12-13,16H,6-11,14-15H2,1-5H3
InChIKeyRACFZBVKCUFHFH-UHFFFAOYSA-N
XLogP5.22
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
CID 55755833
ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478442
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477766
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 86993083
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55758341) is ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)CCCOc1ccc(C(C)=O)cc1OC)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RACFZBVKCUFHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-6-8-9-14-27(25-26-17(3)23(34-25)24(30)32-7-2)22(29)11-10-15-33-20-13-12-19(18(4)28)16-21(20)31-5/h12-13,16H,6-11,14-15H2,1-5H3.
What are the key properties of ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.62 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55758341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).