1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C21H22ClN3O2S — CID 124986549

IUPAC1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)s1
InChIInChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)11-20(26)25-8-4-7-18(25)21-23-12-17(27-21)10-15-5-3-6-16(22)9-15/h3,5-6,9,12,18H,4,7-8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyNZGGHUTZLLXXRB-SFHVURJKSA-N
MW415.95 g/mol
LogP4.90
Rot. Bonds5

About 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 124986549) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID124986549
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)s1
InChIInChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)11-20(26)25-8-4-7-18(25)21-23-12-17(27-21)10-15-5-3-6-16(22)9-15/h3,5-6,9,12,18H,4,7-8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyNZGGHUTZLLXXRB-SFHVURJKSA-N
XLogP4.90
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone 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

1-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124949387
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 124949491
1-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 124980046
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 124974733
[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110120810
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 125015317
[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124999923
1-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 124979967
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124999673
[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 125010540
4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124950843
1-[2-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 124994852

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 124986549) is 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)s1.
What is the InChIKey of 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is NZGGHUTZLLXXRB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)11-20(26)25-8-4-7-18(25)21-23-12-17(27-21)10-15-5-3-6-16(22)9-15/h3,5-6,9,12,18H,4,7-8,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 415.95 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 124986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).