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

C22H22ClN3O3S2 — CID 53493658

IUPAC1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c1-14(27)26-11-9-16(10-12-26)21-25-20(15-3-6-18(7-4-15)31(2)28)22(29-21)30-19-8-5-17(23)13-24-19/h3-8,13,16H,9-12H2,1-2H3
InChIKeySLMFONSBIKXONG-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.00
Rot. Bonds5

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

1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 53493658) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 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]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID53493658
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c1-14(27)26-11-9-16(10-12-26)21-25-20(15-3-6-18(7-4-15)31(2)28)22(29-21)30-19-8-5-17(23)13-24-19/h3-8,13,16H,9-12H2,1-2H3
InChIKeySLMFONSBIKXONG-UHFFFAOYSA-N
XLogP5.00
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]ethanone?
The IUPAC name of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 53493658) is 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]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]ethanone?
The canonical SMILES for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is CC(=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]ethanone?
The InChIKey is SLMFONSBIKXONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-14(27)26-11-9-16(10-12-26)21-25-20(15-3-6-18(7-4-15)31(2)28)22(29-21)30-19-8-5-17(23)13-24-19/h3-8,13,16H,9-12H2,1-2H3.
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]ethanone?
1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 476.02 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]ethanone is sourced from PubChem (CID 53493658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).