1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine

C24H25F2N3O3S — CID 92770016

IUPAC1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1
InChIInChI=1S/C24H25F2N3O3S/c25-21-7-6-20(15-22(21)26)24(19-4-2-1-3-5-19)32-13-12-27-8-10-28(11-9-27)16-18-14-23(29(30)31)33-17-18/h1-7,14-15,17,24H,8-13,16H2/t24-/m0/s1
InChIKeyFPZUJKIDYZMHJG-DEOSSOPVSA-N
MW473.55 g/mol
LogP4.86
Rot. Bonds9

About 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine

1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine (PubChem CID 92770016) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
PubChem CID92770016
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1
InChIInChI=1S/C24H25F2N3O3S/c25-21-7-6-20(15-22(21)26)24(19-4-2-1-3-5-19)32-13-12-27-8-10-28(11-9-27)16-18-14-23(29(30)31)33-17-18/h1-7,14-15,17,24H,8-13,16H2/t24-/m0/s1
InChIKeyFPZUJKIDYZMHJG-DEOSSOPVSA-N
XLogP4.86
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 46102706
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 92770017
1-{3-[Bis(4-chlorophenyl)methoxy]propyl}-4-[(5-nitrothiophen-3-YL)methyl]piperazine
CID 46102710
1-(2-Benzhydryloxyethyl)-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 132464054
1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
CID 167437565
1-(4-nitrophenyl)-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
CID 176224950
2-Methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
CID 48105210
2-(4-Chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
CID 51120706
(2R)-2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
CID 52368483
(2S)-2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
CID 52368484
(2R,6R)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
CID 95043918
(2R,6S)-2-methyl-4-[(5-nitrothiophen-3-yl)methyl]-6-phenylmorpholine
CID 95372050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The IUPAC name of 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine (CID 92770016) is 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The canonical SMILES for 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine is O=[N+]([O-])c1cc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cs1.
What is the InChIKey of 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The InChIKey is FPZUJKIDYZMHJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c25-21-7-6-20(15-22(21)26)24(19-4-2-1-3-5-19)32-13-12-27-8-10-28(11-9-27)16-18-14-23(29(30)31)33-17-18/h1-7,14-15,17,24H,8-13,16H2/t24-/m0/s1.
What are the key properties of 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine has a molecular weight of 473.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine is sourced from PubChem (CID 92770016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).