1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

C25H25N3O3S — CID 126259029

IUPAC1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESCOc1cc(N2CCCCC2)ccc1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-31-25-17-22(27-15-3-2-4-16-27)8-5-19(25)18-26-20-6-11-23(12-7-20)32-24-13-9-21(10-14-24)28(29)30/h5-14,17-18H,2-4,15-16H2,1H3/b26-18+
InChIKeyXZZIAFJOJGXWPW-NLRVBDNBSA-N
MW447.56 g/mol
LogP6.50
Rot. Bonds7

About 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (PubChem CID 126259029) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.

Molecular Properties

Compound Name1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
PubChem CID126259029
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
SMILESCOc1cc(N2CCCCC2)ccc1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-31-25-17-22(27-15-3-2-4-16-27)8-5-19(25)18-26-20-6-11-23(12-7-20)32-24-13-9-21(10-14-24)28(29)30/h5-14,17-18H,2-4,15-16H2,1H3/b26-18+
InChIKeyXZZIAFJOJGXWPW-NLRVBDNBSA-N
XLogP6.50
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4-piperidin-1-ylphenyl)-N-(4-methylphenyl)methanimine
CID 126234630
4-[(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]phenol
CID 126239963
1-[4-[(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]phenyl]ethanone
CID 126236474
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
5-chloro-2-[(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]phenol
CID 126251493
1-[1-(4-methoxyphenyl)pyrrol-3-yl]-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 50855596
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
methyl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]benzoate
CID 126245259
N-[(Z)-(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126074341
2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
CID 7105489

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The IUPAC name of 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (CID 126259029) is 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.
What is the SMILES notation for 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The canonical SMILES for 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
The InChIKey is XZZIAFJOJGXWPW-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-31-25-17-22(27-15-3-2-4-16-27)8-5-19(25)18-26-20-6-11-23(12-7-20)32-24-13-9-21(10-14-24)28(29)30/h5-14,17-18H,2-4,15-16H2,1H3/b26-18+.
What are the key properties of 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?
1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine has a molecular weight of 447.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is sourced from PubChem (CID 126259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).