1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

C25H28ClN3O5S2 — CID 53493794

IUPAC1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C25H28ClN3O5S2/c1-32-13-14-33-16-22(30)29-11-9-18(10-12-29)24-28-23(17-3-6-20(7-4-17)36(2)31)25(34-24)35-21-8-5-19(26)15-27-21/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyTVSKGJHDKYXGGH-UHFFFAOYSA-N
MW550.10 g/mol
LogP4.65
Rot. Bonds10

About 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 53493794) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID53493794
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C25H28ClN3O5S2/c1-32-13-14-33-16-22(30)29-11-9-18(10-12-29)24-28-23(17-3-6-20(7-4-17)36(2)31)25(34-24)35-21-8-5-19(26)15-27-21/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyTVSKGJHDKYXGGH-UHFFFAOYSA-N
XLogP4.65
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 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) is 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1.
What is the InChIKey of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is TVSKGJHDKYXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-32-13-14-33-16-22(30)29-11-9-18(10-12-29)24-28-23(17-3-6-20(7-4-17)36(2)31)25(34-24)35-21-8-5-19(26)15-27-21/h3-8,15,18H,9-14,16H2,1-2H3.
What are the key properties of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 550.10 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 53493794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).