(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide

C25H27N5OS — CID 55444841

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCSCCC(NC(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12
InChIInChI=1S/C25H27N5OS/c1-18-17-20(19(2)30(18)21-9-5-4-6-10-21)12-13-24(31)26-22(14-16-32-3)25-28-27-23-11-7-8-15-29(23)25/h4-13,15,17,22H,14,16H2,1-3H3,(H,26,31)/b13-12+
InChIKeyLPPSMJAMNRAZAC-OUKQBFOZSA-N
MW445.59 g/mol
LogP4.76
Rot. Bonds8

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (PubChem CID 55444841) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
PubChem CID55444841
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCSCCC(NC(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12
InChIInChI=1S/C25H27N5OS/c1-18-17-20(19(2)30(18)21-9-5-4-6-10-21)12-13-24(31)26-22(14-16-32-3)25-28-27-23-11-7-8-15-29(23)25/h4-13,15,17,22H,14,16H2,1-3H3,(H,26,31)/b13-12+
InChIKeyLPPSMJAMNRAZAC-OUKQBFOZSA-N
XLogP4.76
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
CID 55447973
(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55871432
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55444720
(E)-3-(5-bromofuran-2-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 51553559
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476181
1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55465509
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55461398
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (CID 55444841) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is CSCCC(NC(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C)c1nnc2ccccn12.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The InChIKey is LPPSMJAMNRAZAC-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-18-17-20(19(2)30(18)21-9-5-4-6-10-21)12-13-24(31)26-22(14-16-32-3)25-28-27-23-11-7-8-15-29(23)25/h4-13,15,17,22H,14,16H2,1-3H3,(H,26,31)/b13-12+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide has a molecular weight of 445.59 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55444841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).