[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C22H27N3O6S — CID 55391731

IUPAC[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cccnc2SCc2cc(C)on2)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-29-21(27)16-7-10-25(11-8-16)20(26)15(3)30-22(28)18-6-5-9-23-19(18)32-13-17-12-14(2)31-24-17/h5-6,9,12,15-16H,4,7-8,10-11,13H2,1-3H3
InChIKeyDUQZYCNXJFKZKF-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.02
Rot. Bonds8

About [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 55391731) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID55391731
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cccnc2SCc2cc(C)on2)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-29-21(27)16-7-10-25(11-8-16)20(26)15(3)30-22(28)18-6-5-9-23-19(18)32-13-17-12-14(2)31-24-17/h5-6,9,12,15-16H,4,7-8,10-11,13H2,1-3H3
InChIKeyDUQZYCNXJFKZKF-UHFFFAOYSA-N
XLogP3.02
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836516
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 119412076
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8633247
cyclobutyl-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 56512652
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46611014
N-butyl-N-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperidine-4-carboxamide
CID 55862307
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 9489969
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46675600
ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 55391731) is [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cccnc2SCc2cc(C)on2)CC1.
What is the InChIKey of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is DUQZYCNXJFKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-29-21(27)16-7-10-25(11-8-16)20(26)15(3)30-22(28)18-6-5-9-23-19(18)32-13-17-12-14(2)31-24-17/h5-6,9,12,15-16H,4,7-8,10-11,13H2,1-3H3.
What are the key properties of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 55391731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).