3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

C25H30FN3O2S — CID 18609312

IUPAC3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(CCN3CCOC3=O)CC1)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C25H30FN3O2S/c1-32-20-6-7-21-22(18-2-4-19(26)5-3-18)17-24(23(21)16-20)28-11-8-27(9-12-28)10-13-29-14-15-31-25(29)30/h2-7,16,22,24H,8-15,17H2,1H3/t22-,24+/m1/s1
InChIKeyOMMUXWSPKASUGO-VWNXMTODSA-N
MW455.60 g/mol
LogP4.19
Rot. Bonds6

About 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 18609312) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID18609312
Molecular FormulaC25H30FN3O2S
Molecular Weight455.60 g/mol
Exact Mass455.20
IUPAC Name3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(CCN3CCOC3=O)CC1)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C25H30FN3O2S/c1-32-20-6-7-21-22(18-2-4-19(26)5-3-18)17-24(23(21)16-20)28-11-8-27(9-12-28)10-13-29-14-15-31-25(29)30/h2-7,16,22,24H,8-15,17H2,1H3/t22-,24+/m1/s1
InChIKeyOMMUXWSPKASUGO-VWNXMTODSA-N
XLogP4.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 18609312) is 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is CSc1ccc2c(c1)[C@@H](N1CCN(CCN3CCOC3=O)CC1)C[C@@H]2c1ccc(F)cc1.
What is the InChIKey of 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is OMMUXWSPKASUGO-VWNXMTODSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-32-20-6-7-21-22(18-2-4-19(26)5-3-18)17-24(23(21)16-20)28-11-8-27(9-12-28)10-13-29-14-15-31-25(29)30/h2-7,16,22,24H,8-15,17H2,1H3/t22-,24+/m1/s1.
What are the key properties of 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 455.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18609312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).