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

C27H24ClN3O4S2 — CID 53493660

IUPACphenyl 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)Oc4ccccc4)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H24ClN3O4S2/c1-37(33)22-10-7-18(8-11-22)24-26(36-23-12-9-20(28)17-29-23)35-25(30-24)19-13-15-31(16-14-19)27(32)34-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3
InChIKeyLEOZXXFCHAAKQU-UHFFFAOYSA-N
MW554.09 g/mol
LogP6.66
Rot. Bonds6

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

phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 53493660) has the molecular formula C27H24ClN3O4S2 and a molecular weight of 554.09 g/mol. Its IUPAC name is phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID53493660
Molecular FormulaC27H24ClN3O4S2
Molecular Weight554.09 g/mol
Exact Mass553.09
IUPAC Namephenyl 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)Oc4ccccc4)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C27H24ClN3O4S2/c1-37(33)22-10-7-18(8-11-22)24-26(36-23-12-9-20(28)17-29-23)35-25(30-24)19-13-15-31(16-14-19)27(32)34-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3
InChIKeyLEOZXXFCHAAKQU-UHFFFAOYSA-N
XLogP6.66
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 53493660) is phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for phenyl 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)Oc4ccccc4)CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is LEOZXXFCHAAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S2/c1-37(33)22-10-7-18(8-11-22)24-26(36-23-12-9-20(28)17-29-23)35-25(30-24)19-13-15-31(16-14-19)27(32)34-21-5-3-2-4-6-21/h2-12,17,19H,13-16H2,1H3.
What are the key properties of phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).