ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate

C18H28N2O3S — CID 148956031

IUPACethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)nc1C
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)17-13(4)19-16(24-17)10-15(21)9-14-7-6-8-20(11-14)12(2)3/h12,14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyPQWJIAOBWVYZNB-AWEZNQCLSA-N
MW352.50 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate (PubChem CID 148956031) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate
PubChem CID148956031
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nameethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)nc1C
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)17-13(4)19-16(24-17)10-15(21)9-14-7-6-8-20(11-14)12(2)3/h12,14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyPQWJIAOBWVYZNB-AWEZNQCLSA-N
XLogP3.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

1-(5-methyl-1,2-oxazol-3-yl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
CID 159657739
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87421863
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
CID 158555474
methyl 4-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80570367
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 116526599
ethyl 4-(cyclopentylmethyl)-2-ethyl-1,3-thiazole-5-carboxylate
CID 69484821
2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091074
1-(1,5-dimethylpyrazol-3-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
CID 159297016
1-(1-propan-2-ylbenzotriazol-5-yl)-2-[(3S)-1-propan-2-ylpiperidin-3-yl]ethanone
CID 149413765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate (CID 148956031) is ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate?
The InChIKey is PQWJIAOBWVYZNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-23-18(22)17-13(4)19-16(24-17)10-15(21)9-14-7-6-8-20(11-14)12(2)3/h12,14H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-oxo-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 148956031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).