(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide

C19H22N4O3 — CID 75480220

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
SMILESCC(C)c1nnc2n1CC(NC(=O)/C=C/c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H22N4O3/c1-12(2)19-22-21-17-7-5-14(10-23(17)19)20-18(24)8-4-13-3-6-15-16(9-13)26-11-25-15/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3,(H,20,24)/b8-4+
InChIKeyKITRPGKTJFGZEL-XBXARRHUSA-N
MW354.41 g/mol
LogP2.27
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide (PubChem CID 75480220) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
PubChem CID75480220
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
SMILESCC(C)c1nnc2n1CC(NC(=O)/C=C/c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H22N4O3/c1-12(2)19-22-21-17-7-5-14(10-23(17)19)20-18(24)8-4-13-3-6-15-16(9-13)26-11-25-15/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3,(H,20,24)/b8-4+
InChIKeyKITRPGKTJFGZEL-XBXARRHUSA-N
XLogP2.27
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
CID 75480223
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
CID 99875314
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255555
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255637
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide (CID 75480220) is (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide is CC(C)c1nnc2n1CC(NC(=O)/C=C/c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
The InChIKey is KITRPGKTJFGZEL-XBXARRHUSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12(2)19-22-21-17-7-5-14(10-23(17)19)20-18(24)8-4-13-3-6-15-16(9-13)26-11-25-15/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3,(H,20,24)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide is sourced from PubChem (CID 75480220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).