4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid

C17H24BrN3O3S — CID 66749986

IUPAC4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2nc(C3=NOC(CBr)C3)cs2)CCN1C(=O)O
InChIInChI=1S/C17H24BrN3O3S/c1-17(2,3)14-6-10(4-5-21(14)16(22)23)15-19-13(9-25-15)12-7-11(8-18)24-20-12/h9-11,14H,4-8H2,1-3H3,(H,22,23)
InChIKeyJVIQTTLUDLPSLY-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.30
Rot. Bonds3

About 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid

4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 66749986) has the molecular formula C17H24BrN3O3S and a molecular weight of 430.37 g/mol. Its IUPAC name is 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID66749986
Molecular FormulaC17H24BrN3O3S
Molecular Weight430.37 g/mol
Exact Mass429.07
IUPAC Name4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2nc(C3=NOC(CBr)C3)cs2)CCN1C(=O)O
InChIInChI=1S/C17H24BrN3O3S/c1-17(2,3)14-6-10(4-5-21(14)16(22)23)15-19-13(9-25-15)12-7-11(8-18)24-20-12/h9-11,14H,4-8H2,1-3H3,(H,22,23)
InChIKeyJVIQTTLUDLPSLY-UHFFFAOYSA-N
XLogP4.30
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
2-tert-butyl-4-[4-[5-[2,6-difluoro-4-(methanesulfonamido)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 89445363
2-(2-chlorophenyl)-4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 67235280
2-tert-butyl-4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 87553401
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127045758
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 59570250
1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
CID 150610569
tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 86729666
1-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 152513948
4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 87390648

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 66749986) is 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(c2nc(C3=NOC(CBr)C3)cs2)CCN1C(=O)O.
What is the InChIKey of 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is JVIQTTLUDLPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3S/c1-17(2,3)14-6-10(4-5-21(14)16(22)23)15-19-13(9-25-15)12-7-11(8-18)24-20-12/h9-11,14H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66749986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).