N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H28N4O3S — CID 3000163

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIInChI=1S/C22H28N4O3S/c1-3-11-26-20(17-7-5-4-6-8-17)24-25-22(26)30-15(2)21(27)23-13-16-9-10-18-19(12-16)29-14-28-18/h3,9-10,12,15,17H,1,4-8,11,13-14H2,2H3,(H,23,27)
InChIKeyKFKAQPLYDIYAAB-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.04
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3000163) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3000163
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIInChI=1S/C22H28N4O3S/c1-3-11-26-20(17-7-5-4-6-8-17)24-25-22(26)30-15(2)21(27)23-13-16-9-10-18-19(12-16)29-14-28-18/h3,9-10,12,15,17H,1,4-8,11,13-14H2,2H3,(H,23,27)
InChIKeyKFKAQPLYDIYAAB-UHFFFAOYSA-N
XLogP4.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide 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-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-[(4-allyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1510250
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 645929
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3000163) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KFKAQPLYDIYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-11-26-20(17-7-5-4-6-8-17)24-25-22(26)30-15(2)21(27)23-13-16-9-10-18-19(12-16)29-14-28-18/h3,9-10,12,15,17H,1,4-8,11,13-14H2,2H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 428.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3000163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).