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

C23H30FN3O4S2 — CID 25066320

IUPACpropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2csc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)n2)CC1
InChIInChI=1S/C23H30FN3O4S2/c1-15(2)31-23(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(3,29)30/h4-5,12,14-17H,6-11,13H2,1-3H3/t17-/m0/s1
InChIKeyFOOTYRZBHVYMFL-KRWDZBQOSA-N
MW495.64 g/mol
LogP4.40
Rot. Bonds5

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

propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 25066320) 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-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID25066320
Molecular FormulaC23H30FN3O4S2
Molecular Weight495.64 g/mol
Exact Mass495.17
IUPAC Namepropan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2csc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)n2)CC1
InChIInChI=1S/C23H30FN3O4S2/c1-15(2)31-23(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(3,29)30/h4-5,12,14-17H,6-11,13H2,1-3H3/t17-/m0/s1
InChIKeyFOOTYRZBHVYMFL-KRWDZBQOSA-N
XLogP4.40
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 25066320) is propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2csc([C@H]3CCN(c4ccc(S(C)(=O)=O)cc4F)C3)n2)CC1.
What is the InChIKey of propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is FOOTYRZBHVYMFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30FN3O4S2/c1-15(2)31-23(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(3,29)30/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-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25066320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).