ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde

C25H36N4O3S — CID 144711535

IUPACethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
SMILESCC.NC=O.O=CN1CCN(Cc2ccc(-c3ccc(SN4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C22H27N3O2S.C2H6.CH3NO/c26-18-24-11-9-23(10-12-24)17-19-1-3-20(4-2-19)21-5-7-22(8-6-21)28-25-13-15-27-16-14-25;1-2;2-1-3/h1-8,18H,9-17H2;1-2H3;1H,(H2,2,3)
InChIKeyWYKGKKYWRDGSNP-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.09
Rot. Bonds6

About ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde

ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 144711535) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
PubChem CID144711535
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Nameethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
SMILESCC.NC=O.O=CN1CCN(Cc2ccc(-c3ccc(SN4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C22H27N3O2S.C2H6.CH3NO/c26-18-24-11-9-23(10-12-24)17-19-1-3-20(4-2-19)21-5-7-22(8-6-21)28-25-13-15-27-16-14-25;1-2;2-1-3/h1-8,18H,9-17H2;1-2H3;1H,(H2,2,3)
InChIKeyWYKGKKYWRDGSNP-UHFFFAOYSA-N
XLogP3.09
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-4-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 25070054
N-benzyl-N-(3-morpholin-4-ylpropyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826019
N-[bis(4-methylphenyl)methyl]-4-(1-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 68626311
N-benzyl-3-morpholin-4-yl-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylpropan-1-amine
CID 89232199
4-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 91499019
N-hydroxy-1-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 130205059
1-[4-[4-(cyclopropylmethyl)phenyl]sulfinylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561646
N-cycloheptyl-4-[4-(2-morpholin-4-ylethyl)phenyl]benzenesulfinamide;N-[(1R)-1-(4-fluorophenyl)ethyl]formamide
CID 144195472
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499
1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
CID 144711513
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
CID 144711538
Ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711647

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde (CID 144711535) is ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde is CC.NC=O.O=CN1CCN(Cc2ccc(-c3ccc(SN4CCOCC4)cc3)cc2)CC1.
What is the InChIKey of ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is WYKGKKYWRDGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.C2H6.CH3NO/c26-18-24-11-9-23(10-12-24)17-19-1-3-20(4-2-19)21-5-7-22(8-6-21)28-25-13-15-27-16-14-25;1-2;2-1-3/h1-8,18H,9-17H2;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde?
ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 472.66 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 144711535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).