2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C23H29N5O2S — CID 137084624

IUPAC2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(SN)cc3)CC2)c1O
InChIInChI=1S/C23H29N5O2S/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(31-24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16-17,24H2,(H,26,29)/b25-15+
InChIKeyRPLCLEGZEUSGSC-MFKUBSTISA-N
MW439.59 g/mol
LogP2.35
Rot. Bonds9

About 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 137084624) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID137084624
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(SN)cc3)CC2)c1O
InChIInChI=1S/C23H29N5O2S/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(31-24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16-17,24H2,(H,26,29)/b25-15+
InChIKeyRPLCLEGZEUSGSC-MFKUBSTISA-N
XLogP2.35
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744
[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
CID 137118023
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 172933494
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 135912289
N-[(2-aminophenyl)methylideneamino]-2-(4-benzylpiperazin-1-yl)acetamide
CID 123995368
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 936942
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6885338
2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
CID 137072839
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013171

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 137084624) is 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(SN)cc3)CC2)c1O.
What is the InChIKey of 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is RPLCLEGZEUSGSC-MFKUBSTISA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(31-24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16-17,24H2,(H,26,29)/b25-15+.
What are the key properties of 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 439.59 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137084624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).