3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

C24H26F3N3O2S — CID 21481136

IUPAC3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(C(F)(F)F)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)33-21)29-10-7-28(8-11-29)9-12-30-13-14-32-23(30)31/h1-6,15,20H,7-14,16H2
InChIKeyLXHYJMFNHOSMSW-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.52
Rot. Bonds4

About 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 21481136) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID21481136
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCN1CCN(C2Cc3cc(C(F)(F)F)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)33-21)29-10-7-28(8-11-29)9-12-30-13-14-32-23(30)31/h1-6,15,20H,7-14,16H2
InChIKeyLXHYJMFNHOSMSW-UHFFFAOYSA-N
XLogP4.52
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
Tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 155562049
2-[4-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
CID 3432476
1-Piperazinecarboxylic acid, 4-[3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo[b,f]thiepin-10-yl]-, ethyl ester
CID 11834794
(+)-(S)-3-{2-[4-(8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-ethyl}-2-oxazolidinone
CID 3042544
(-)-(R)-3-{2-[4-(8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]ethyl}-2-oxazolidinone
CID 3042546
1-Carbethoxy-4-[8-fluoro-10,11-dihydro-2-methyl-dibenzo[b,f]thiepin-10-yl]-piperazine
CID 20328334
3-[2-[4-(6-Fluoro-2-methylthioxanthen-9-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 20555922
3-{2-[4-(3-Chloro-8-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-ethyl}-2-oxazolidinone
CID 21416108
3-[2-[4-(3-Chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 21416133
3-{2-[4-(3-Chloro-7-fluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-ethyl}-2-oxazolidinone
CID 21416148
1-[2-[4-[3-Methyl-9-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 21416150

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 21481136) is 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCN1CCN(C2Cc3cc(C(F)(F)F)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is LXHYJMFNHOSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)33-21)29-10-7-28(8-11-29)9-12-30-13-14-32-23(30)31/h1-6,15,20H,7-14,16H2.
What are the key properties of 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 477.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 21481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).