methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate

C21H26N2O3S — CID 86819609

IUPACmethyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1sc(C)nc1-c1ccc(C)cc1)C1CCC1
InChIInChI=1S/C21H26N2O3S/c1-13-8-10-16(11-9-13)20-18(27-15(3)22-20)12-19(24)23(17-6-5-7-17)14(2)21(25)26-4/h8-11,14,17H,5-7,12H2,1-4H3
InChIKeyCCCFZSHRGOSVFA-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate

methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate (PubChem CID 86819609) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
PubChem CID86819609
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1sc(C)nc1-c1ccc(C)cc1)C1CCC1
InChIInChI=1S/C21H26N2O3S/c1-13-8-10-16(11-9-13)20-18(27-15(3)22-20)12-19(24)23(17-6-5-7-17)14(2)21(25)26-4/h8-11,14,17H,5-7,12H2,1-4H3
InChIKeyCCCFZSHRGOSVFA-UHFFFAOYSA-N
XLogP3.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
methyl 2-[cyclobutyl-(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 119048225
1-[3-(methylamino)piperidin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone;dihydrochloride
CID 119488324
1-(3-hydroxypiperidin-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 110881980
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
CID 167941047
methyl 2-[cyclobutyl-(5-methylfuran-2-carbonyl)amino]propanoate
CID 86819610
N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047449
methyl (2S)-2-[cyclobutyl(pyridine-4-carbonyl)amino]propanoate
CID 99795385
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 35256982
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505154
N-(4-fluoro-2-methoxyphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 33283008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate (CID 86819609) is methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate is COC(=O)C(C)N(C(=O)Cc1sc(C)nc1-c1ccc(C)cc1)C1CCC1.
What is the InChIKey of methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The InChIKey is CCCFZSHRGOSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-13-8-10-16(11-9-13)20-18(27-15(3)22-20)12-19(24)23(17-6-5-7-17)14(2)21(25)26-4/h8-11,14,17H,5-7,12H2,1-4H3.
What are the key properties of methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate has a molecular weight of 386.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 86819609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).