ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile

C34H43N3O3S — CID 143698923

IUPACethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C)c(NS(=C)(=O)Cc2ccc(C)cc2)c1)N1CCC(c2ccc(C#N)cc2)CC1.C=O.C=O.CC
InChIInChI=1S/C30H33N3OS.C2H6.2CH2O/c1-22-5-8-26(9-6-22)21-35(4,34)32-30-19-29(12-7-23(30)2)24(3)33-17-15-28(16-18-33)27-13-10-25(20-31)11-14-27;3*1-2/h5-14,19,28H,3-4,15-18,21H2,1-2H3,(H,32,34);1-2H3;2*1H2
InChIKeyHGDIPMAXVMKZDG-UHFFFAOYSA-N
MW573.80 g/mol
LogP6.93
Rot. Bonds7

About ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile

ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile (PubChem CID 143698923) has the molecular formula C34H43N3O3S and a molecular weight of 573.80 g/mol. Its IUPAC name is ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Nameethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
PubChem CID143698923
Molecular FormulaC34H43N3O3S
Molecular Weight573.80 g/mol
Exact Mass573.30
IUPAC Nameethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1ccc(C)c(NS(=C)(=O)Cc2ccc(C)cc2)c1)N1CCC(c2ccc(C#N)cc2)CC1.C=O.C=O.CC
InChIInChI=1S/C30H33N3OS.C2H6.2CH2O/c1-22-5-8-26(9-6-22)21-35(4,34)32-30-19-29(12-7-23(30)2)24(3)33-17-15-28(16-18-33)27-13-10-25(20-31)11-14-27;3*1-2/h5-14,19,28H,3-4,15-18,21H2,1-2H3,(H,32,34);1-2H3;2*1H2
InChIKeyHGDIPMAXVMKZDG-UHFFFAOYSA-N
XLogP6.93
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037
N-[5-[1-[4-[4-(aminomethyl)phenyl]piperidin-1-yl]ethenyl]-2-methylphenyl]methanesulfonamide
CID 89265421
4-[1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 130216383
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane
CID 143698630
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea
CID 143698728
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 138718034
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 89194941
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 25153577

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The IUPAC name of ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile (CID 143698923) is ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile is C=C(c1ccc(C)c(NS(=C)(=O)Cc2ccc(C)cc2)c1)N1CCC(c2ccc(C#N)cc2)CC1.C=O.C=O.CC.
What is the InChIKey of ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile?
The InChIKey is HGDIPMAXVMKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3OS.C2H6.2CH2O/c1-22-5-8-26(9-6-22)21-35(4,34)32-30-19-29(12-7-23(30)2)24(3)33-17-15-28(16-18-33)27-13-10-25(20-31)11-14-27;3*1-2/h5-14,19,28H,3-4,15-18,21H2,1-2H3,(H,32,34);1-2H3;2*1H2.
What are the key properties of ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile?
ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile has a molecular weight of 573.80 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 143698923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).