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

C22H24ClN3O2S — CID 124999673

IUPAC1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C22H24ClN3O2S/c1-14-20(29-15(2)25-14)11-21(27)26-9-3-4-17(13-26)22-24-12-19(28-22)10-16-5-7-18(23)8-6-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3/t17-/m0/s1
InChIKeyRQJXAKACVXABNO-KRWDZBQOSA-N
MW429.97 g/mol
LogP4.94
Rot. Bonds5

About 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

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 (PubChem CID 124999673) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID124999673
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C22H24ClN3O2S/c1-14-20(29-15(2)25-14)11-21(27)26-9-3-4-17(13-26)22-24-12-19(28-22)10-16-5-7-18(23)8-6-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3/t17-/m0/s1
InChIKeyRQJXAKACVXABNO-KRWDZBQOSA-N
XLogP4.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 124958172
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 125006336
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119620
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124940588
[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124990496
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
1-[2-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124973618
1-[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 132779987
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 110120153
1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124996174
1-[2-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 125017105
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110119365

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(CC(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1.
What is the InChIKey of 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?
The InChIKey is RQJXAKACVXABNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-14-20(29-15(2)25-14)11-21(27)26-9-3-4-17(13-26)22-24-12-19(28-22)10-16-5-7-18(23)8-6-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.97 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124999673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).