tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H23N3O2S — CID 67358584

IUPACtert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-11-5-4-6-17(23)18-22-16(13-26-18)15-9-7-14(12-21)8-10-15/h7-10,13,17H,4-6,11H2,1-3H3
InChIKeyBAAHWFKZMXUUOT-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 67358584) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID67358584
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-11-5-4-6-17(23)18-22-16(13-26-18)15-9-7-14(12-21)8-10-15/h7-10,13,17H,4-6,11H2,1-3H3
InChIKeyBAAHWFKZMXUUOT-UHFFFAOYSA-N
XLogP5.14
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 67359398
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314
[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174594287
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 166108009
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 67358584) is tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BAAHWFKZMXUUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-20(2,3)25-19(24)23-11-5-4-6-17(23)18-22-16(13-26-18)15-9-7-14(12-21)8-10-15/h7-10,13,17H,4-6,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67358584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).