methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate

C19H23N3O3S — CID 52509966

IUPACmethyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC[C@@H](NC(C)=O)C3)cs2)cc1
InChIInChI=1S/C19H23N3O3S/c1-13(23)20-16-4-3-9-22(10-16)11-17-12-26-18(21-17)14-5-7-15(8-6-14)19(24)25-2/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyJKGKUGXQNBXBHQ-MRXNPFEDSA-N
MW373.48 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 52509966) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
PubChem CID52509966
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC[C@@H](NC(C)=O)C3)cs2)cc1
InChIInChI=1S/C19H23N3O3S/c1-13(23)20-16-4-3-9-22(10-16)11-17-12-26-18(21-17)14-5-7-15(8-6-14)19(24)25-2/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyJKGKUGXQNBXBHQ-MRXNPFEDSA-N
XLogP2.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703
N-(1-benzylpiperidin-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55655382
N-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]acetamide
CID 87014515
N-methyl-1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperidin-3-amine
CID 120913071
methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
CID 60609675
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-[(3S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 94176772
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 25373999
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 26392211
4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 111334097
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134803652
methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 155948517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate (CID 52509966) is methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCC[C@@H](NC(C)=O)C3)cs2)cc1.
What is the InChIKey of methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is JKGKUGXQNBXBHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13(23)20-16-4-3-9-22(10-16)11-17-12-26-18(21-17)14-5-7-15(8-6-14)19(24)25-2/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 373.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(3R)-3-acetamidopiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 52509966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).