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

C27H27N3O5S — CID 5102762

IUPAC3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C27H27N3O5S/c31-26(23-17-36-25(28-23)19-6-7-24-18(14-19)10-13-33-24)29-11-8-20(9-12-29)30-15-22(35-27(30)32)16-34-21-4-2-1-3-5-21/h1-7,14,17,20,22H,8-13,15-16H2
InChIKeyBEPHCDZEFZFGLE-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.25
Rot. Bonds6

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

3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 5102762) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
PubChem CID5102762
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1
InChIInChI=1S/C27H27N3O5S/c31-26(23-17-36-25(28-23)19-6-7-24-18(14-19)10-13-33-24)29-11-8-20(9-12-29)30-15-22(35-27(30)32)16-34-21-4-2-1-3-5-21/h1-7,14,17,20,22H,8-13,15-16H2
InChIKeyBEPHCDZEFZFGLE-UHFFFAOYSA-N
XLogP4.25
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one (CID 5102762) is 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is O=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCC(N2CC(COc3ccccc3)OC2=O)CC1.
What is the InChIKey of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is BEPHCDZEFZFGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c31-26(23-17-36-25(28-23)19-6-7-24-18(14-19)10-13-33-24)29-11-8-20(9-12-29)30-15-22(35-27(30)32)16-34-21-4-2-1-3-5-21/h1-7,14,17,20,22H,8-13,15-16H2.
What are the key properties of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one?
3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 505.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 5102762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).