(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide

C32H36N4O2S — CID 5468182

IUPAC(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESCN1CN(c2ccccc2)C2(CCN(CCCSc3ccccc3NC(=O)/C=C/c3ccccc3)CC2)C1=O
InChIInChI=1S/C32H36N4O2S/c1-34-25-36(27-13-6-3-7-14-27)32(31(34)38)19-22-35(23-20-32)21-10-24-39-29-16-9-8-15-28(29)33-30(37)18-17-26-11-4-2-5-12-26/h2-9,11-18H,10,19-25H2,1H3,(H,33,37)/b18-17+
InChIKeyQIJLCVBYLJQOPG-ISLYRVAYSA-N
MW540.73 g/mol
LogP5.59
Rot. Bonds9

About (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 5468182) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
PubChem CID5468182
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC Name(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESCN1CN(c2ccccc2)C2(CCN(CCCSc3ccccc3NC(=O)/C=C/c3ccccc3)CC2)C1=O
InChIInChI=1S/C32H36N4O2S/c1-34-25-36(27-13-6-3-7-14-27)32(31(34)38)19-22-35(23-20-32)21-10-24-39-29-16-9-8-15-28(29)33-30(37)18-17-26-11-4-2-5-12-26/h2-9,11-18H,10,19-25H2,1H3,(H,33,37)/b18-17+
InChIKeyQIJLCVBYLJQOPG-ISLYRVAYSA-N
XLogP5.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 19747696
N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
CID 23581800
8-ethyl-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20616820
(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 5468183
methane;3-methyl-1-phenyl-8-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 158615147
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
(E)-N-(2-ethylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 30377596
2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3888469
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
CID 19378696
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide (CID 5468182) is (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide is CN1CN(c2ccccc2)C2(CCN(CCCSc3ccccc3NC(=O)/C=C/c3ccccc3)CC2)C1=O.
What is the InChIKey of (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is QIJLCVBYLJQOPG-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-34-25-36(27-13-6-3-7-14-27)32(31(34)38)19-22-35(23-20-32)21-10-24-39-29-16-9-8-15-28(29)33-30(37)18-17-26-11-4-2-5-12-26/h2-9,11-18H,10,19-25H2,1H3,(H,33,37)/b18-17+.
What are the key properties of (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 540.73 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5468182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).