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

C23H24ClN3O4S2 — CID 53493792

IUPACethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C23H24ClN3O4S2/c1-3-30-23(28)27-12-10-16(11-13-27)21-26-20(15-4-7-18(8-5-15)33(2)29)22(31-21)32-19-9-6-17(24)14-25-19/h4-9,14,16H,3,10-13H2,1-2H3
InChIKeyQHJHDCNCJPWCCZ-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.61
Rot. Bonds6

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

ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493792) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493792
Molecular FormulaC23H24ClN3O4S2
Molecular Weight506.05 g/mol
Exact Mass505.09
IUPAC Nameethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C23H24ClN3O4S2/c1-3-30-23(28)27-12-10-16(11-13-27)21-26-20(15-4-7-18(8-5-15)33(2)29)22(31-21)32-19-9-6-17(24)14-25-19/h4-9,14,16H,3,10-13H2,1-2H3
InChIKeyQHJHDCNCJPWCCZ-UHFFFAOYSA-N
XLogP5.61
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493792) is ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1.
What is the InChIKey of ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is QHJHDCNCJPWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-3-30-23(28)27-12-10-16(11-13-27)21-26-20(15-4-7-18(8-5-15)33(2)29)22(31-21)32-19-9-6-17(24)14-25-19/h4-9,14,16H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 506.05 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).