methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate

C17H18N2O3S — CID 96999118

IUPACmethyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-c2cscn2)cc1
InChIInChI=1S/C17H18N2O3S/c1-22-17(21)15-4-2-3-9-19(15)16(20)13-7-5-12(6-8-13)14-10-23-11-18-14/h5-8,10-11,15H,2-4,9H2,1H3/t15-/m0/s1
InChIKeyHUMYDHKINXOWLF-HNNXBMFYSA-N
MW330.41 g/mol
LogP2.98
Rot. Bonds3

About methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate

methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate (PubChem CID 96999118) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate
PubChem CID96999118
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-c2cscn2)cc1
InChIInChI=1S/C17H18N2O3S/c1-22-17(21)15-4-2-3-9-19(15)16(20)13-7-5-12(6-8-13)14-10-23-11-18-14/h5-8,10-11,15H,2-4,9H2,1H3/t15-/m0/s1
InChIKeyHUMYDHKINXOWLF-HNNXBMFYSA-N
XLogP2.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(6-bromopyridine-3-carbonyl)piperidine-2-carboxylate
CID 79833179
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl (2R)-1-(pyridazine-4-carbonyl)piperidine-2-carboxylate
CID 103867070
methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
methyl 1-(2-fluoropyridine-4-carbonyl)piperidine-2-carboxylate
CID 61295467
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate (CID 96999118) is methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-c2cscn2)cc1.
What is the InChIKey of methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate?
The InChIKey is HUMYDHKINXOWLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-22-17(21)15-4-2-3-9-19(15)16(20)13-7-5-12(6-8-13)14-10-23-11-18-14/h5-8,10-11,15H,2-4,9H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate?
methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(1,3-thiazol-4-yl)benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 96999118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).