tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate

C23H26N4O2S — CID 168926669

IUPACtert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate
SMILESCn1ncc2ccc(-c3cnc(C#CC4CCN(C(=O)OC(C)(C)C)CC4)s3)cc21
InChIInChI=1S/C23H26N4O2S/c1-23(2,3)29-22(28)27-11-9-16(10-12-27)5-8-21-24-15-20(30-21)17-6-7-18-14-25-26(4)19(18)13-17/h6-7,13-16H,9-12H2,1-4H3
InChIKeyZJSKOHRIWSXAFG-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate (PubChem CID 168926669) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate
PubChem CID168926669
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Nametert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate
SMILESCn1ncc2ccc(-c3cnc(C#CC4CCN(C(=O)OC(C)(C)C)CC4)s3)cc21
InChIInChI=1S/C23H26N4O2S/c1-23(2,3)29-22(28)27-11-9-16(10-12-27)5-8-21-24-15-20(30-21)17-6-7-18-14-25-26(4)19(18)13-17/h6-7,13-16H,9-12H2,1-4H3
InChIKeyZJSKOHRIWSXAFG-UHFFFAOYSA-N
XLogP4.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
ethane;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]-1,3-oxazole-4-carboxylic acid
CID 143320222
tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 176816721
tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
CID 166104382
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl 4-[methyl-(7-oxo-8H-1,8-naphthyridin-3-yl)amino]piperidine-1-carboxylate
CID 168978985
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477759
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118395458
tert-butyl 4-[2-[4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]ethynyl]piperidine-1-carboxylate
CID 58404844
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate (CID 168926669) is tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate is Cn1ncc2ccc(-c3cnc(C#CC4CCN(C(=O)OC(C)(C)C)CC4)s3)cc21.
What is the InChIKey of tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate?
The InChIKey is ZJSKOHRIWSXAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-23(2,3)29-22(28)27-11-9-16(10-12-27)5-8-21-24-15-20(30-21)17-6-7-18-14-25-26(4)19(18)13-17/h6-7,13-16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 168926669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).