(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide

C19H17N5O3 — CID 18565629

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
SMILESCc1ccc(-n2nnnc2CNC(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O3/c1-13-2-6-15(7-3-13)24-18(21-22-23-24)11-20-19(25)9-5-14-4-8-16-17(10-14)27-12-26-16/h2-10H,11-12H2,1H3,(H,20,25)/b9-5-
InChIKeyLKVYTMBTLHHQFT-UITAMQMPSA-N
MW363.38 g/mol
LogP2.03
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide (PubChem CID 18565629) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
PubChem CID18565629
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
SMILESCc1ccc(-n2nnnc2CNC(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O3/c1-13-2-6-15(7-3-13)24-18(21-22-23-24)11-20-19(25)9-5-14-4-8-16-17(10-14)27-12-26-16/h2-10H,11-12H2,1H3,(H,20,25)/b9-5-
InChIKeyLKVYTMBTLHHQFT-UITAMQMPSA-N
XLogP2.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]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

N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide
CID 18565795
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide (CID 18565629) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide is Cc1ccc(-n2nnnc2CNC(=O)/C=C\c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide?
The InChIKey is LKVYTMBTLHHQFT-UITAMQMPSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-13-2-6-15(7-3-13)24-18(21-22-23-24)11-20-19(25)9-5-14-4-8-16-17(10-14)27-12-26-16/h2-10H,11-12H2,1H3,(H,20,25)/b9-5-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide has a molecular weight of 363.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 18565629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).