methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate

C19H18N2O3S — CID 58227478

IUPACmethyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cnc(C#Cc3ccccc3)s2)CC1
InChIInChI=1S/C19H18N2O3S/c1-24-19(23)15-9-11-21(12-10-15)18(22)16-13-20-17(25-16)8-7-14-5-3-2-4-6-14/h2-6,13,15H,9-12H2,1H3
InChIKeyWUKCULVPOFSMFD-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.57
Rot. Bonds2

About methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate

methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 58227478) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID58227478
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cnc(C#Cc3ccccc3)s2)CC1
InChIInChI=1S/C19H18N2O3S/c1-24-19(23)15-9-11-21(12-10-15)18(22)16-13-20-17(25-16)8-7-14-5-3-2-4-6-14/h2-6,13,15H,9-12H2,1H3
InChIKeyWUKCULVPOFSMFD-UHFFFAOYSA-N
XLogP2.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227454
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 51355372
[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 51354791
[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227499
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 51153857
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
methyl 1-(3-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 17398195
methyl 1-(3-benzylazetidine-1-carbonyl)piperidine-4-carboxylate
CID 154847756

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate (CID 58227478) is methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cnc(C#Cc3ccccc3)s2)CC1.
What is the InChIKey of methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is WUKCULVPOFSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-19(23)15-9-11-21(12-10-15)18(22)16-13-20-17(25-16)8-7-14-5-3-2-4-6-14/h2-6,13,15H,9-12H2,1H3.
What are the key properties of methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 58227478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).