tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate

C24H39N3O4S — CID 58048367

IUPACtert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOC2(C)SC(CC3CC4CCC3C4)=NC2=O)CC1
InChIInChI=1S/C24H39N3O4S/c1-23(2,3)31-22(29)27-11-9-26(10-12-27)8-5-13-30-24(4)21(28)25-20(32-24)16-19-15-17-6-7-18(19)14-17/h17-19H,5-16H2,1-4H3
InChIKeyVFKQFIYNDPMLCK-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 58048367) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
PubChem CID58048367
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Nametert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOC2(C)SC(CC3CC4CCC3C4)=NC2=O)CC1
InChIInChI=1S/C24H39N3O4S/c1-23(2,3)31-22(29)27-11-9-26(10-12-27)8-5-13-30-24(4)21(28)25-20(32-24)16-19-15-17-6-7-18(19)14-17/h17-19H,5-16H2,1-4H3
InChIKeyVFKQFIYNDPMLCK-UHFFFAOYSA-N
XLogP4.16
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-bicyclo[2.2.1]heptanylmethoxy)-4-methylpiperidine-1-carboxylate
CID 103915940
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
CID 58048265
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]ethanone
CID 126835541
3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103724690
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate (CID 58048367) is tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOC2(C)SC(CC3CC4CCC3C4)=NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The InChIKey is VFKQFIYNDPMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-23(2,3)31-22(29)27-11-9-26(10-12-27)8-5-13-30-24(4)21(28)25-20(32-24)16-19-15-17-6-7-18(19)14-17/h17-19H,5-16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 465.66 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 58048367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).