methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

C22H22ClN3O4S2 — CID 53493656

IUPACmethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C22H22ClN3O4S2/c1-29-22(27)26-11-9-15(10-12-26)20-25-19(14-3-6-17(7-4-14)32(2)28)21(30-20)31-18-8-5-16(23)13-24-18/h3-8,13,15H,9-12H2,1-2H3
InChIKeyGIDVXPFIAQRMSA-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.22
Rot. Bonds5

About methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493656) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493656
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C22H22ClN3O4S2/c1-29-22(27)26-11-9-15(10-12-26)20-25-19(14-3-6-17(7-4-14)32(2)28)21(30-20)31-18-8-5-16(23)13-24-18/h3-8,13,15H,9-12H2,1-2H3
InChIKeyGIDVXPFIAQRMSA-UHFFFAOYSA-N
XLogP5.22
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 44815976
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
CID 53493257
Tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493513
Tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493514
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole
CID 53493516
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
CID 53493657
1-[4-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 53493658
Phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493660
Propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493661
Ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493792
1-[4-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
CID 53493793
1-[4-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 53493794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493656) is methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1.
What is the InChIKey of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is GIDVXPFIAQRMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-29-22(27)26-11-9-15(10-12-26)20-25-19(14-3-6-17(7-4-14)32(2)28)21(30-20)31-18-8-5-16(23)13-24-18/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 492.02 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).