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

C21H21N5O2S — CID 55444720

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCSCCC(NC(=O)/C=C/c1ccc(OCC#N)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H21N5O2S/c1-29-15-11-18(21-25-24-19-4-2-3-13-26(19)21)23-20(27)10-7-16-5-8-17(9-6-16)28-14-12-22/h2-10,13,18H,11,14-15H2,1H3,(H,23,27)/b10-7+
InChIKeyIXINCNCKAYGCGR-JXMROGBWSA-N
MW407.50 g/mol
LogP3.26
Rot. Bonds9

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

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (PubChem CID 55444720) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)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-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
PubChem CID55444720
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
SMILESCSCCC(NC(=O)/C=C/c1ccc(OCC#N)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H21N5O2S/c1-29-15-11-18(21-25-24-19-4-2-3-13-26(19)21)23-20(27)10-7-16-5-8-17(9-6-16)28-14-12-22/h2-10,13,18H,11,14-15H2,1H3,(H,23,27)/b10-7+
InChIKeyIXINCNCKAYGCGR-JXMROGBWSA-N
XLogP3.26
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[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
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
(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
(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
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
(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
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 26011089
(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
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)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-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide (CID 55444720) is (E)-3-[4-(cyanomethoxy)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-(cyanomethoxy)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-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is CSCCC(NC(=O)/C=C/c1ccc(OCC#N)cc1)c1nnc2ccccn12.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
The InChIKey is IXINCNCKAYGCGR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-29-15-11-18(21-25-24-19-4-2-3-13-26(19)21)23-20(27)10-7-16-5-8-17(9-6-16)28-14-12-22/h2-10,13,18H,11,14-15H2,1H3,(H,23,27)/b10-7+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55444720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).