methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate

C17H21N3O3S — CID 120561313

IUPACmethyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate
SMILESCOC(=O)Cc1sc(NC(=O)CCC(C)N)nc1-c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-11(18)8-9-14(21)19-17-20-16(12-6-4-3-5-7-12)13(24-17)10-15(22)23-2/h3-7,11H,8-10,18H2,1-2H3,(H,19,20,21)
InChIKeyVSERWUNKVLAAGG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.59
Rot. Bonds7

About methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate

methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate (PubChem CID 120561313) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate
PubChem CID120561313
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate
SMILESCOC(=O)Cc1sc(NC(=O)CCC(C)N)nc1-c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-11(18)8-9-14(21)19-17-20-16(12-6-4-3-5-7-12)13(24-17)10-15(22)23-2/h3-7,11H,8-10,18H2,1-2H3,(H,19,20,21)
InChIKeyVSERWUNKVLAAGG-UHFFFAOYSA-N
XLogP2.59
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 119304392
methyl 2-[2-[(2-amino-3-methoxypropanoyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 120987195
methyl 2-[2-[(3-aminocyclohexanecarbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 119750693
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
methyl 2-[2-[(3-aminocyclohexanecarbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 119750692
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
methyl 4-[5-(2-methoxy-2-oxoethyl)-4-phenyl-1,3-thiazol-2-yl]benzoate
CID 1472843
ethyl 2-[3-(2,3-dimethoxyphenyl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18275825
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 4-phenyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 16838736
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate (CID 120561313) is methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate is COC(=O)Cc1sc(NC(=O)CCC(C)N)nc1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate?
The InChIKey is VSERWUNKVLAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(18)8-9-14(21)19-17-20-16(12-6-4-3-5-7-12)13(24-17)10-15(22)23-2/h3-7,11H,8-10,18H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate?
methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 120561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).