(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide

C22H27N5O3S — CID 86876214

IUPAC(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC(C)C)cc1)c1nnc2ccccn12
InChIInChI=1S/C22H27N5O3S/c1-4-7-19(22-25-24-20-8-5-6-15-27(20)22)23-21(28)14-11-17-9-12-18(13-10-17)31(29,30)26-16(2)3/h5-6,8-16,19,26H,4,7H2,1-3H3,(H,23,28)/b14-11+
InChIKeyWMDBOTDTZFXOPP-SDNWHVSQSA-N
MW441.56 g/mol
LogP3.09
Rot. Bonds9

About (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide

(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide (PubChem CID 86876214) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide
PubChem CID86876214
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide
SMILESCCCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC(C)C)cc1)c1nnc2ccccn12
InChIInChI=1S/C22H27N5O3S/c1-4-7-19(22-25-24-20-8-5-6-15-27(20)22)23-21(28)14-11-17-9-12-18(13-10-17)31(29,30)26-16(2)3/h5-6,8-16,19,26H,4,7H2,1-3H3,(H,23,28)/b14-11+
InChIKeyWMDBOTDTZFXOPP-SDNWHVSQSA-N
XLogP3.09
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247809
1-ethyl-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 95317728
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 51103792
(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-(4-fluorophenyl)-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 23474073
(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-(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
(E)-3-(3,4-dimethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247623
tert-butyl N-[4-oxo-4-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylamino]butyl]carbamate
CID 60614861
(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
(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid
CID 154786571
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide (CID 86876214) is (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide is CCCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC(C)C)cc1)c1nnc2ccccn12.
What is the InChIKey of (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide?
The InChIKey is WMDBOTDTZFXOPP-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-7-19(22-25-24-20-8-5-6-15-27(20)22)23-21(28)14-11-17-9-12-18(13-10-17)31(29,30)26-16(2)3/h5-6,8-16,19,26H,4,7H2,1-3H3,(H,23,28)/b14-11+.
What are the key properties of (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide?
(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide has a molecular weight of 441.56 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(propan-2-ylsulfamoyl)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]prop-2-enamide is sourced from PubChem (CID 86876214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).