4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine

C42H45N7O5S — CID 158178413

IUPAC4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
SMILESC(#Cc1ccc(CN2CCC(OCc3cnc[nH]3)CC2)s1)c1ccccc1.O=[N+]([O-])c1ccc(-c2ccc(CN3CCC(OCc4cnc[nH]4)CC3)o2)cc1
InChIInChI=1S/C22H23N3OS.C20H22N4O4/c1-2-4-18(5-3-1)6-7-21-8-9-22(27-21)15-25-12-10-20(11-13-25)26-16-19-14-23-17-24-19;25-24(26)17-3-1-15(2-4-17)20-6-5-19(28-20)12-23-9-7-18(8-10-23)27-13-16-11-21-14-22-16/h1-5,8-9,14,17,20H,10-13,15-16H2,(H,23,24);1-6,11,14,18H,7-10,12-13H2,(H,21,22)
InChIKeyFYGWEHWMBLJHGG-UHFFFAOYSA-N
MW759.93 g/mol
LogP7.81
Rot. Bonds12

About 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine

4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine (PubChem CID 158178413) has the molecular formula C42H45N7O5S and a molecular weight of 759.93 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
PubChem CID158178413
Molecular FormulaC42H45N7O5S
Molecular Weight759.93 g/mol
Exact Mass759.32
IUPAC Name4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
SMILESC(#Cc1ccc(CN2CCC(OCc3cnc[nH]3)CC2)s1)c1ccccc1.O=[N+]([O-])c1ccc(-c2ccc(CN3CCC(OCc4cnc[nH]4)CC3)o2)cc1
InChIInChI=1S/C22H23N3OS.C20H22N4O4/c1-2-4-18(5-3-1)6-7-21-8-9-22(27-21)15-25-12-10-20(11-13-25)26-16-19-14-23-17-24-19;25-24(26)17-3-1-15(2-4-17)20-6-5-19(28-20)12-23-9-7-18(8-10-23)27-13-16-11-21-14-22-16/h1-5,8-9,14,17,20H,10-13,15-16H2,(H,23,24);1-6,11,14,18H,7-10,12-13H2,(H,21,22)
InChIKeyFYGWEHWMBLJHGG-UHFFFAOYSA-N
XLogP7.81
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The IUPAC name of 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine (CID 158178413) is 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine is C(#Cc1ccc(CN2CCC(OCc3cnc[nH]3)CC2)s1)c1ccccc1.O=[N+]([O-])c1ccc(-c2ccc(CN3CCC(OCc4cnc[nH]4)CC3)o2)cc1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The InChIKey is FYGWEHWMBLJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS.C20H22N4O4/c1-2-4-18(5-3-1)6-7-21-8-9-22(27-21)15-25-12-10-20(11-13-25)26-16-19-14-23-17-24-19;25-24(26)17-3-1-15(2-4-17)20-6-5-19(28-20)12-23-9-7-18(8-10-23)27-13-16-11-21-14-22-16/h1-5,8-9,14,17,20H,10-13,15-16H2,(H,23,24);1-6,11,14,18H,7-10,12-13H2,(H,21,22).
What are the key properties of 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine has a molecular weight of 759.93 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethoxy)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine;4-(1H-imidazol-5-ylmethoxy)-1-[[5-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine is sourced from PubChem (CID 158178413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).