tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

C25H28ClN3O5S2 — CID 53493513

IUPACtert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)(=O)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C25H28ClN3O5S2/c1-25(2,3)34-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)36(4,31)32)23(33-22)35-20-10-7-18(26)15-27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyDKGKZLJVGFHNMV-UHFFFAOYSA-N
MW550.10 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493513) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493513
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC Nametert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)(=O)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1
InChIInChI=1S/C25H28ClN3O5S2/c1-25(2,3)34-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)36(4,31)32)23(33-22)35-20-10-7-18(26)15-27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyDKGKZLJVGFHNMV-UHFFFAOYSA-N
XLogP6.06
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493513) is tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(S(C)(=O)=O)cc3)c(Sc3ccc(Cl)cn3)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DKGKZLJVGFHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-25(2,3)34-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)36(4,31)32)23(33-22)35-20-10-7-18(26)15-27-20/h5-10,15,17H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 550.10 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).