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

C19H18N4O3S2 — CID 7298501

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C19H18N4O3S2/c1-2-7-23-18(16-4-3-8-27-16)21-22-19(23)28-11-17(24)20-10-13-5-6-14-15(9-13)26-12-25-14/h2-6,8-9H,1,7,10-12H2,(H,20,24)
InChIKeyDLXMSLTVRNUQBY-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.33
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7298501) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7298501
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C19H18N4O3S2/c1-2-7-23-18(16-4-3-8-27-16)21-22-19(23)28-11-17(24)20-10-13-5-6-14-15(9-13)26-12-25-14/h2-6,8-9H,1,7,10-12H2,(H,20,24)
InChIKeyDLXMSLTVRNUQBY-UHFFFAOYSA-N
XLogP3.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518052
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2575147
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047717
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7298501) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DLXMSLTVRNUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-2-7-23-18(16-4-3-8-27-16)21-22-19(23)28-11-17(24)20-10-13-5-6-14-15(9-13)26-12-25-14/h2-6,8-9H,1,7,10-12H2,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).