[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

C21H28N2O3S — CID 7804977

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCC(CC)NC(=O)COC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N2O3S/c1-5-17(6-2)22-19(24)12-26-20(25)11-18-13-27-21(23-18)16-9-7-15(8-10-16)14(3)4/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,22,24)
InChIKeyUKHJXPGDFNJBJN-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.32
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 7804977) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID7804977
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCC(CC)NC(=O)COC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H28N2O3S/c1-5-17(6-2)22-19(24)12-26-20(25)11-18-13-27-21(23-18)16-9-7-15(8-10-16)14(3)4/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,22,24)
InChIKeyUKHJXPGDFNJBJN-UHFFFAOYSA-N
XLogP4.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8610364
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8610291
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8610010
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46818167
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42981523
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42569008
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
2-[ethyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]-N-propan-2-ylacetamide
CID 55411702
N-(1-amino-4-methylpentan-2-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119585465
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 8766342

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (CID 7804977) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is CCC(CC)NC(=O)COC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is UKHJXPGDFNJBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-17(6-2)22-19(24)12-26-20(25)11-18-13-27-21(23-18)16-9-7-15(8-10-16)14(3)4/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,22,24).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 388.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7804977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).