(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H25N3O3S — CID 127045758

IUPAC(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccccc1OC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H25N3O3S/c1-17-7-5-6-10-22(17)30-25(29)28-13-11-19(12-14-28)24-26-21(16-32-24)20-15-23(31-27-20)18-8-3-2-4-9-18/h2-10,16,19,23H,11-15H2,1H3
InChIKeyMTEFYFBFEAYANN-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.70
Rot. Bonds4

About (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127045758) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127045758
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccccc1OC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H25N3O3S/c1-17-7-5-6-10-22(17)30-25(29)28-13-11-19(12-14-28)24-26-21(16-32-24)20-15-23(31-27-20)18-8-3-2-4-9-18/h2-10,16,19,23H,11-15H2,1H3
InChIKeyMTEFYFBFEAYANN-UHFFFAOYSA-N
XLogP5.70
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 127047499
2-[5-ethyl-3-(trifluoromethyl)pyrazol-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 66961796
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
N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine
CID 66618304
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
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
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
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
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
1-[2-[4-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 135363528

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127045758) is (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cc1ccccc1OC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MTEFYFBFEAYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-7-5-6-10-22(17)30-25(29)28-13-11-19(12-14-28)24-26-21(16-32-24)20-15-23(31-27-20)18-8-3-2-4-9-18/h2-10,16,19,23H,11-15H2,1H3.
What are the key properties of (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
(2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127045758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).