ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

C27H30N2O4S — CID 86584138

IUPACethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H30N2O4S/c1-2-32-25(30)17-21-18-34-27(28-21)29-26(31)24(16-19-8-6-7-9-19)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h3-5,10-15,18-19,24H,2,6-9,16-17H2,1H3,(H,28,29,31)
InChIKeyIOFUOVLHDUTJRU-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.34
Rot. Bonds10

About ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 86584138) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID86584138
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Nameethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C27H30N2O4S/c1-2-32-25(30)17-21-18-34-27(28-21)29-26(31)24(16-19-8-6-7-9-19)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h3-5,10-15,18-19,24H,2,6-9,16-17H2,1H3,(H,28,29,31)
InChIKeyIOFUOVLHDUTJRU-UHFFFAOYSA-N
XLogP6.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 22467914
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174372074
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 86584138) is ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IOFUOVLHDUTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-2-32-25(30)17-21-18-34-27(28-21)29-26(31)24(16-19-8-6-7-9-19)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h3-5,10-15,18-19,24H,2,6-9,16-17H2,1H3,(H,28,29,31).
What are the key properties of ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 478.61 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86584138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).