[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C22H28N2O4S — CID 7270043

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O4S/c1-14-9-11-24(12-10-14)21(25)17(4)27-22(26)18-7-5-6-8-20(18)29-13-19-15(2)23-28-16(19)3/h5-8,14,17H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyBMUWRISLDMLZCN-KRWDZBQOSA-N
MW416.54 g/mol
LogP4.39
Rot. Bonds6

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 7270043) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID7270043
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O4S/c1-14-9-11-24(12-10-14)21(25)17(4)27-22(26)18-7-5-6-8-20(18)29-13-19-15(2)23-28-16(19)3/h5-8,14,17H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyBMUWRISLDMLZCN-KRWDZBQOSA-N
XLogP4.39
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186566
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 120817912
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 40834634
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420787
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 7270043) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is BMUWRISLDMLZCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-9-11-24(12-10-14)21(25)17(4)27-22(26)18-7-5-6-8-20(18)29-13-19-15(2)23-28-16(19)3/h5-8,14,17H,9-13H2,1-4H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 416.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 7270043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).