(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H30N2O5S — CID 74225021

IUPAC(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(SCC(=O)N2CCC(N3C(=O)O[C@H](c4ccccc4)[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C25H30N2O5S/c1-17-24(18-7-5-4-6-8-18)32-25(29)27(17)19-11-13-26(14-12-19)23(28)16-33-20-9-10-21(30-2)22(15-20)31-3/h4-10,15,17,19,24H,11-14,16H2,1-3H3/t17-,24-/m0/s1
InChIKeyVTHUEZYKVNWLMU-XDHUDOTRSA-N
MW470.59 g/mol
LogP4.37
Rot. Bonds7

About (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 74225021) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID74225021
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(SCC(=O)N2CCC(N3C(=O)O[C@H](c4ccccc4)[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C25H30N2O5S/c1-17-24(18-7-5-4-6-8-18)32-25(29)27(17)19-11-13-26(14-12-19)23(28)16-33-20-9-10-21(30-2)22(15-20)31-3/h4-10,15,17,19,24H,11-14,16H2,1-3H3/t17-,24-/m0/s1
InChIKeyVTHUEZYKVNWLMU-XDHUDOTRSA-N
XLogP4.37
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 74225021) is (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is COc1ccc(SCC(=O)N2CCC(N3C(=O)O[C@H](c4ccccc4)[C@@H]3C)CC2)cc1OC.
What is the InChIKey of (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VTHUEZYKVNWLMU-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-17-24(18-7-5-4-6-8-18)32-25(29)27(17)19-11-13-26(14-12-19)23(28)16-33-20-9-10-21(30-2)22(15-20)31-3/h4-10,15,17,19,24H,11-14,16H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 470.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 74225021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).