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

C27H32ClN3O6S2 — CID 53493793

IUPAC1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C27H32ClN3O6S2/c1-34-13-14-35-15-16-36-18-24(32)31-11-9-20(10-12-31)26-30-25(19-3-6-22(7-4-19)39(2)33)27(37-26)38-23-8-5-21(28)17-29-23/h3-8,17,20H,9-16,18H2,1-2H3
InChIKeyNLLJTWLSCZKSBJ-UHFFFAOYSA-N
MW594.16 g/mol
LogP4.66
Rot. Bonds13

About 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

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 (PubChem CID 53493793) has the molecular formula C27H32ClN3O6S2 and a molecular weight of 594.16 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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethanone
PubChem CID53493793
Molecular FormulaC27H32ClN3O6S2
Molecular Weight594.16 g/mol
Exact Mass593.14
IUPAC Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C27H32ClN3O6S2/c1-34-13-14-35-15-16-36-18-24(32)31-11-9-20(10-12-31)26-30-25(19-3-6-22(7-4-19)39(2)33)27(37-26)38-23-8-5-21(28)17-29-23/h3-8,17,20H,9-16,18H2,1-2H3
InChIKeyNLLJTWLSCZKSBJ-UHFFFAOYSA-N
XLogP4.66
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.16
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethanone (CID 53493793) is 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.
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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethanone is COCCOCCOCC(=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-(2-methoxyethoxy)ethoxy]ethanone?
The InChIKey is NLLJTWLSCZKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O6S2/c1-34-13-14-35-15-16-36-18-24(32)31-11-9-20(10-12-31)26-30-25(19-3-6-22(7-4-19)39(2)33)27(37-26)38-23-8-5-21(28)17-29-23/h3-8,17,20H,9-16,18H2,1-2H3.
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-(2-methoxyethoxy)ethoxy]ethanone?
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 has a molecular weight of 594.16 g/mol, XLogP of 4.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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-(2-methoxyethoxy)ethoxy]ethanone is sourced from PubChem (CID 53493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).