[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C22H28FN3O4S — CID 53168520

IUPAC[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1oc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)nc1C(=O)N1CCCCC1
InChIInChI=1S/C22H28FN3O4S/c1-16-20(22(27)25-10-3-2-4-11-25)24-21(30-16)18-8-12-26(13-9-18)31(28,29)15-17-6-5-7-19(23)14-17/h5-7,14,18H,2-4,8-13,15H2,1H3
InChIKeyVTZJNBJZCDEMDI-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.46
Rot. Bonds5

About [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 53168520) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID53168520
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1oc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)nc1C(=O)N1CCCCC1
InChIInChI=1S/C22H28FN3O4S/c1-16-20(22(27)25-10-3-2-4-11-25)24-21(30-16)18-8-12-26(13-9-18)31(28,29)15-17-6-5-7-19(23)14-17/h5-7,14,18H,2-4,8-13,15H2,1H3
InChIKeyVTZJNBJZCDEMDI-UHFFFAOYSA-N
XLogP3.46
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 53168520) is [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is Cc1oc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)nc1C(=O)N1CCCCC1.
What is the InChIKey of [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is VTZJNBJZCDEMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-16-20(22(27)25-10-3-2-4-11-25)24-21(30-16)18-8-12-26(13-9-18)31(28,29)15-17-6-5-7-19(23)14-17/h5-7,14,18H,2-4,8-13,15H2,1H3.
What are the key properties of [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
[2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 449.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53168520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).