propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C23H30FN3O4S2 — CID 59322794

IUPACpropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCOOSc1ccc(N2CC[C@H](c3nc(C4CCN(C(=O)OC(C)C)CC4)cs3)C2)c(F)c1
InChIInChI=1S/C23H30FN3O4S2/c1-15(2)30-23(28)26-9-6-16(7-10-26)20-14-32-22(25-20)17-8-11-27(13-17)21-5-4-18(12-19(21)24)33-31-29-3/h4-5,12,14-17H,6-11,13H2,1-3H3/t17-/m0/s1
InChIKeyCWDLFWMUCWEKTN-KRWDZBQOSA-N
MW495.64 g/mol
LogP5.59
Rot. Bonds7

About propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 59322794) has the molecular formula C23H30FN3O4S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID59322794
Molecular FormulaC23H30FN3O4S2
Molecular Weight495.64 g/mol
Exact Mass495.17
IUPAC Namepropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCOOSc1ccc(N2CC[C@H](c3nc(C4CCN(C(=O)OC(C)C)CC4)cs3)C2)c(F)c1
InChIInChI=1S/C23H30FN3O4S2/c1-15(2)30-23(28)26-9-6-16(7-10-26)20-14-32-22(25-20)17-8-11-27(13-17)21-5-4-18(12-19(21)24)33-31-29-3/h4-5,12,14-17H,6-11,13H2,1-3H3/t17-/m0/s1
InChIKeyCWDLFWMUCWEKTN-KRWDZBQOSA-N
XLogP5.59
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-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

propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 25066320
propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate
CID 59848824
propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 25065889
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride
CID 87228927
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
2-(1-propan-2-yloxycarbonylpiperidin-4-yl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid
CID 131988194
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 76764749
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 159205040
methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
CID 167917290

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 59322794) is propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is COOSc1ccc(N2CC[C@H](c3nc(C4CCN(C(=O)OC(C)C)CC4)cs3)C2)c(F)c1.
What is the InChIKey of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is CWDLFWMUCWEKTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30FN3O4S2/c1-15(2)30-23(28)26-9-6-16(7-10-26)20-14-32-22(25-20)17-8-11-27(13-17)21-5-4-18(12-19(21)24)33-31-29-3/h4-5,12,14-17H,6-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59322794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).