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

C21H32N2O3S — CID 67468980

IUPACtert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)CC3CCCCC3)cs2)CC1
InChIInChI=1S/C21H32N2O3S/c1-21(2,3)26-20(25)23-11-9-16(10-12-23)19-22-17(14-27-19)18(24)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
InChIKeyXYAAHIFISSLMDB-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.41
Rot. Bonds4

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

tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 67468980) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID67468980
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nametert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)CC3CCCCC3)cs2)CC1
InChIInChI=1S/C21H32N2O3S/c1-21(2,3)26-20(25)23-11-9-16(10-12-23)19-22-17(14-27-19)18(24)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
InChIKeyXYAAHIFISSLMDB-UHFFFAOYSA-N
XLogP5.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 67468980) is tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)CC3CCCCC3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XYAAHIFISSLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-21(2,3)26-20(25)23-11-9-16(10-12-23)19-22-17(14-27-19)18(24)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67468980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).