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

C24H26ClN3O4S2 — CID 53493661

IUPACpropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C24H26ClN3O4S2/c1-15(2)31-24(29)28-12-10-17(11-13-28)22-27-21(16-4-7-19(8-5-16)34(3)30)23(32-22)33-20-9-6-18(25)14-26-20/h4-9,14-15,17H,10-13H2,1-3H3
InChIKeyOMEPYQXOIHLQSX-UHFFFAOYSA-N
MW520.08 g/mol
LogP6.00
Rot. Bonds6

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

propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493661) has the molecular formula C24H26ClN3O4S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493661
Molecular FormulaC24H26ClN3O4S2
Molecular Weight520.08 g/mol
Exact Mass519.11
IUPAC Namepropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C24H26ClN3O4S2/c1-15(2)31-24(29)28-12-10-17(11-13-28)22-27-21(16-4-7-19(8-5-16)34(3)30)23(32-22)33-20-9-6-18(25)14-26-20/h4-9,14-15,17H,10-13H2,1-3H3
InChIKeyOMEPYQXOIHLQSX-UHFFFAOYSA-N
XLogP6.00
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493661) is propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OMEPYQXOIHLQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S2/c1-15(2)31-24(29)28-12-10-17(11-13-28)22-27-21(16-4-7-19(8-5-16)34(3)30)23(32-22)33-20-9-6-18(25)14-26-20/h4-9,14-15,17H,10-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 520.08 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).