1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde

C22H25N3O3S — CID 172630319

IUPAC1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde
SMILESN/C=C(\C=C(/N)c1ccccc1OSO)N1CCC(C=O)(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O3S/c23-15-18(14-20(24)19-8-4-5-9-21(19)28-29-27)25-12-10-22(16-26,11-13-25)17-6-2-1-3-7-17/h1-9,14-16,27H,10-13,23-24H2/b18-15+,20-14-
InChIKeyNUUIYASUVYWNAW-IHRGLGMASA-N
MW411.53 g/mol
LogP3.52
Rot. Bonds7

About 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde

1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde (PubChem CID 172630319) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde
PubChem CID172630319
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde
SMILESN/C=C(\C=C(/N)c1ccccc1OSO)N1CCC(C=O)(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O3S/c23-15-18(14-20(24)19-8-4-5-9-21(19)28-29-27)25-12-10-22(16-26,11-13-25)17-6-2-1-3-7-17/h1-9,14-16,27H,10-13,23-24H2/b18-15+,20-14-
InChIKeyNUUIYASUVYWNAW-IHRGLGMASA-N
XLogP3.52
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phenylcyclopropane-1-carbaldehyde
CID 11008055
[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
CID 172630195
ethene;1-methyl-4-phenylpiperidine-4-carbaldehyde
CID 143193860
1-benzhydryl-4-phenylpiperidine-4-carbaldehyde
CID 10428299
1-phenylcyclohexane-1-carbaldehyde
CID 14922606
1-(3-aminopropyl)-4-phenylpiperidine-4-carbaldehyde;dihydrochloride
CID 138397800
2-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile
CID 3024909
[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 172630721
4-phenyl-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carbaldehyde
CID 141104840
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
3-[6-[4-[[2-[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-fluoropiperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 172630574

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde?
The IUPAC name of 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde (CID 172630319) is 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde is N/C=C(\C=C(/N)c1ccccc1OSO)N1CCC(C=O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde?
The InChIKey is NUUIYASUVYWNAW-IHRGLGMASA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-15-18(14-20(24)19-8-4-5-9-21(19)28-29-27)25-12-10-22(16-26,11-13-25)17-6-2-1-3-7-17/h1-9,14-16,27H,10-13,23-24H2/b18-15+,20-14-.
What are the key properties of 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde?
1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde has a molecular weight of 411.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde is sourced from PubChem (CID 172630319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).