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

C23H28ClN3O3S2 — CID 164884115

IUPACtert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C23H28ClN3O3S2/c1-23(2,3)29-22(28)27-10-8-14(9-11-27)21-25-17(13-32-21)16-12-18(30-26-16)20-15(24)6-5-7-19(20)31-4/h5-7,13-14,18H,8-12H2,1-4H3
InChIKeyRCIBFXRKCNWWQQ-UHFFFAOYSA-N
MW494.08 g/mol
LogP6.50
Rot. Bonds4

About 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

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 (PubChem CID 164884115) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID164884115
Molecular FormulaC23H28ClN3O3S2
Molecular Weight494.08 g/mol
Exact Mass493.13
IUPAC Nametert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1
InChIInChI=1S/C23H28ClN3O3S2/c1-23(2,3)29-22(28)27-10-8-14(9-11-27)21-25-17(13-32-21)16-12-18(30-26-16)20-15(24)6-5-7-19(20)31-4/h5-7,13-14,18H,8-12H2,1-4H3
InChIKeyRCIBFXRKCNWWQQ-UHFFFAOYSA-N
XLogP6.50
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
1-[4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-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 164884109
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
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-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123306209
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-[4-[4-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 164532425
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-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
1-[4-[4-[5-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethanone
CID 151453395
1-[2-[4-[4-[5-(2-chloro-6-fluorophenyl)-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 135363536
1-[2-[4-[4-[5-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-fluoro-5-(trifluoromethyl)pyridin-2-one
CID 135363046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)=NO1.
What is the InChIKey of 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?
The InChIKey is RCIBFXRKCNWWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-23(2,3)29-22(28)27-10-8-14(9-11-27)21-25-17(13-32-21)16-12-18(30-26-16)20-15(24)6-5-7-19(20)31-4/h5-7,13-14,18H,8-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 494.08 g/mol, XLogP of 6.50, 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-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164884115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).