tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C24H29N3O4S — CID 66584972

IUPACtert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C24H29N3O4S/c1-15(28)17-7-5-6-8-18(17)21-13-19(26-31-21)20-14-32-22(25-20)16-9-11-27(12-10-16)23(29)30-24(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3
InChIKeyBVTUGKYJKMQQGE-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 66584972) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID66584972
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C24H29N3O4S/c1-15(28)17-7-5-6-8-18(17)21-13-19(26-31-21)20-14-32-22(25-20)16-9-11-27(12-10-16)23(29)30-24(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3
InChIKeyBVTUGKYJKMQQGE-UHFFFAOYSA-N
XLogP5.33
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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-(cyclohexylmethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67244056
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
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164884115
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127045758
4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one
CID 68629731
2-(azetidin-1-yl)-1-[4-[4-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 135362573
methanethiol;1-[4-[4-[5-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 143838734
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
2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride
CID 172995495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1.
What is the InChIKey of tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BVTUGKYJKMQQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-15(28)17-7-5-6-8-18(17)21-13-19(26-31-21)20-14-32-22(25-20)16-9-11-27(12-10-16)23(29)30-24(2,3)4/h5-8,14,16,21H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66584972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).