(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

C21H25N5O4S2 — CID 55465509

IUPAC(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
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(CCSC)c2nnc3ccccn23)ccc1OC
InChIInChI=1S/C21H25N5O4S2/c1-22-32(28,29)18-14-15(7-9-17(18)30-2)8-10-20(27)23-16(11-13-31-3)21-25-24-19-6-4-5-12-26(19)21/h4-10,12,14,16,22H,11,13H2,1-3H3,(H,23,27)/b10-8+
InChIKeyGXBDDDJMSMCUDI-CSKARUKUSA-N
MW475.60 g/mol
LogP2.27
Rot. Bonds10

About (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

(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 (PubChem CID 55465509) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID55465509
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name(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
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(CCSC)c2nnc3ccccn23)ccc1OC
InChIInChI=1S/C21H25N5O4S2/c1-22-32(28,29)18-14-15(7-9-17(18)30-2)8-10-20(27)23-16(11-13-31-3)21-25-24-19-6-4-5-12-26(19)21/h4-10,12,14,16,22H,11,13H2,1-3H3,(H,23,27)/b10-8+
InChIKeyGXBDDDJMSMCUDI-CSKARUKUSA-N
XLogP2.27
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
(E)-3-(3,4-dimethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247623
(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-(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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
(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
(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
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
CID 120594914

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNS(=O)(=O)c1cc(/C=C/C(=O)NC(CCSC)c2nnc3ccccn23)ccc1OC.
What is the InChIKey of (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?
The InChIKey is GXBDDDJMSMCUDI-CSKARUKUSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-22-32(28,29)18-14-15(7-9-17(18)30-2)8-10-20(27)23-16(11-13-31-3)21-25-24-19-6-4-5-12-26(19)21/h4-10,12,14,16,22H,11,13H2,1-3H3,(H,23,27)/b10-8+.
What are the key properties of (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?
(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 has a molecular weight of 475.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 55465509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).