(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium

C27H36N5OS+ — CID 89324156

IUPAC(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium
SMILESC=C(SCCC(=O)N1CCN(c2ccc(/C=C/C3=CCN(C)C=C3)cc2)CC1)/[N+](C)=C\C=C/N
InChIInChI=1S/C27H35N5OS/c1-23(30(3)15-4-14-28)34-22-13-27(33)32-20-18-31(19-21-32)26-9-7-24(8-10-26)5-6-25-11-16-29(2)17-12-25/h4-12,14-16,28H,1,13,17-22H2,2-3H3/p+1/b6-5+
InChIKeyHACUYGIEJMQURJ-AATRIKPKSA-O
MW478.69 g/mol
LogP3.51
Rot. Bonds9

About (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium

(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium (PubChem CID 89324156) has the molecular formula C27H36N5OS+ and a molecular weight of 478.69 g/mol. Its IUPAC name is (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium.

Molecular Properties

Compound Name(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium
PubChem CID89324156
Molecular FormulaC27H36N5OS+
Molecular Weight478.69 g/mol
Exact Mass478.26
IUPAC Name(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium
SMILESC=C(SCCC(=O)N1CCN(c2ccc(/C=C/C3=CCN(C)C=C3)cc2)CC1)/[N+](C)=C\C=C/N
InChIInChI=1S/C27H35N5OS/c1-23(30(3)15-4-14-28)34-22-13-27(33)32-20-18-31(19-21-32)26-9-7-24(8-10-26)5-6-25-11-16-29(2)17-12-25/h4-12,14-16,28H,1,13,17-22H2,2-3H3/p+1/b6-5+
InChIKeyHACUYGIEJMQURJ-AATRIKPKSA-O
XLogP3.51
TPSA55.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium with MolForge

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Related Compounds

1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one
CID 143546417
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
CID 4086403
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
CID 162774631

Frequently Asked Questions

What is the IUPAC name of (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium?
The IUPAC name of (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium (CID 89324156) is (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium.
What is the SMILES notation for (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium?
The canonical SMILES for (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium is C=C(SCCC(=O)N1CCN(c2ccc(/C=C/C3=CCN(C)C=C3)cc2)CC1)/[N+](C)=C\C=C/N.
What is the InChIKey of (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium?
The InChIKey is HACUYGIEJMQURJ-AATRIKPKSA-O. The full InChI is InChI=1S/C27H35N5OS/c1-23(30(3)15-4-14-28)34-22-13-27(33)32-20-18-31(19-21-32)26-9-7-24(8-10-26)5-6-25-11-16-29(2)17-12-25/h4-12,14-16,28H,1,13,17-22H2,2-3H3/p+1/b6-5+.
What are the key properties of (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium?
(Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium has a molecular weight of 478.69 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(Z)-3-aminoprop-2-enylidene]-methyl-[1-[3-[4-[4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-oxopropyl]sulfanylethenyl]azanium is sourced from PubChem (CID 89324156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).