3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one

C20H21ClN2O4S — CID 4686280

IUPAC3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1sccc1Cl)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C20H21ClN2O4S/c21-17-8-11-28-18(17)19(24)22-9-6-14(7-10-22)23-12-16(27-20(23)25)13-26-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2
InChIKeyLLNIFANXWSFNEZ-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.91
Rot. Bonds5

About 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one

3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 4686280) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
PubChem CID4686280
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1sccc1Cl)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C20H21ClN2O4S/c21-17-8-11-28-18(17)19(24)22-9-6-14(7-10-22)23-12-16(27-20(23)25)13-26-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2
InChIKeyLLNIFANXWSFNEZ-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (CID 4686280) is 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is O=C(c1sccc1Cl)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1.
What is the InChIKey of 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is LLNIFANXWSFNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-17-8-11-28-18(17)19(24)22-9-6-14(7-10-22)23-12-16(27-20(23)25)13-26-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2.
What are the key properties of 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 4686280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).