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

C25H28ClN3O4S2 — CID 53493514

IUPACtert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H28ClN3O4S2/c1-25(2,3)33-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)35(4)31)23(32-22)34-20-10-7-18(26)15-27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyRKFXEFOIDDSIRT-UHFFFAOYSA-N
MW534.10 g/mol
LogP6.39
Rot. Bonds5

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

tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493514) has the molecular formula C25H28ClN3O4S2 and a molecular weight of 534.10 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493514
Molecular FormulaC25H28ClN3O4S2
Molecular Weight534.10 g/mol
Exact Mass533.12
IUPAC Nametert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H28ClN3O4S2/c1-25(2,3)33-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)35(4)31)23(32-22)34-20-10-7-18(26)15-27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyRKFXEFOIDDSIRT-UHFFFAOYSA-N
XLogP6.39
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493514) is tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-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-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RKFXEFOIDDSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S2/c1-25(2,3)33-24(30)29-13-11-17(12-14-29)22-28-21(16-5-8-19(9-6-16)35(4)31)23(32-22)34-20-10-7-18(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-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 534.10 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).