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

C21H22ClN3O2S — CID 124958172

IUPAC[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)21(26)25-9-3-4-16(12-25)20-23-11-18(27-20)10-15-5-7-17(22)8-6-15/h5-8,11,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyGEJMEAPKGDRDBG-INIZCTEOSA-N
MW415.95 g/mol
LogP5.01
Rot. Bonds4

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

[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 124958172) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID124958172
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)21(26)25-9-3-4-16(12-25)20-23-11-18(27-20)10-15-5-7-17(22)8-6-15/h5-8,11,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyGEJMEAPKGDRDBG-INIZCTEOSA-N
XLogP5.01
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124999673
[3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119963
N-[5-[3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 110119976
[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124990496
[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
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110119365
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 110119528
N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 125027285
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
CID 110119583
[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124942086
[3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110120027

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(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) is [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1.
What is the InChIKey of [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is GEJMEAPKGDRDBG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-19(28-14(2)24-13)21(26)25-9-3-4-16(12-25)20-23-11-18(27-20)10-15-5-7-17(22)8-6-15/h5-8,11,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 415.95 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 124958172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).