1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine

C25H27N3O3S — CID 167437565

IUPAC1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1
InChIInChI=1S/C25H27N3O3S/c29-28(30)21-8-6-19(7-9-21)16-26-11-13-27(14-12-26)17-24-25-22(10-15-32-25)23(18-31-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18H2
InChIKeyMMFSGCWDQGYINI-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.68
Rot. Bonds6

About 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine

1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine (PubChem CID 167437565) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
PubChem CID167437565
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1
InChIInChI=1S/C25H27N3O3S/c29-28(30)21-8-6-19(7-9-21)16-26-11-13-27(14-12-26)17-24-25-22(10-15-32-25)23(18-31-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18H2
InChIKeyMMFSGCWDQGYINI-UHFFFAOYSA-N
XLogP4.68
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.68
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'-Benzyl-6-methoxy-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56652224
1'-Benzyl-1-(4-nitrophenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56651875
1'-Benzyl-5-methoxy-2-(4-nitrophenyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70677249
1-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 46102706
1-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 92770016
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 92770017
1-(2-Benzhydryloxyethyl)-4-[(5-nitrothiophen-3-yl)methyl]piperazine
CID 132464054
1-(1-Benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol
CID 44602750
1-(1-Benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride
CID 67083325
1-(1-Benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol
CID 67083326
1-(1-Benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 67083450
2-(4-Benzylpiperidin-1-yl)-1-(4-nitrophenyl)-3-thiophen-2-ylpropan-1-ol
CID 140434263

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine (CID 167437565) is 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(CC3OCC(c4ccccc4)c4ccsc43)CC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine?
The InChIKey is MMFSGCWDQGYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-28(30)21-8-6-19(7-9-21)16-26-11-13-27(14-12-26)17-24-25-22(10-15-32-25)23(18-31-24)20-4-2-1-3-5-20/h1-10,15,23-24H,11-14,16-18H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine?
1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine has a molecular weight of 449.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-[(4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]piperazine is sourced from PubChem (CID 167437565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).