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

C21H26N4O3S — CID 2125027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIInChI=1S/C21H26N4O3S/c1-2-10-25-20(16-6-4-3-5-7-16)23-24-21(25)29-13-19(26)22-12-15-8-9-17-18(11-15)28-14-27-17/h2,8-9,11,16H,1,3-7,10,12-14H2,(H,22,26)
InChIKeySJEJOAWTVBWDSL-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.65
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2125027) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 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]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2125027
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIInChI=1S/C21H26N4O3S/c1-2-10-25-20(16-6-4-3-5-7-16)23-24-21(25)29-13-19(26)22-12-15-8-9-17-18(11-15)28-14-27-17/h2,8-9,11,16H,1,3-7,10,12-14H2,(H,22,26)
InChIKeySJEJOAWTVBWDSL-UHFFFAOYSA-N
XLogP3.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2125027) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
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]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=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]acetamide?
The InChIKey is SJEJOAWTVBWDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-2-10-25-20(16-6-4-3-5-7-16)23-24-21(25)29-13-19(26)22-12-15-8-9-17-18(11-15)28-14-27-17/h2,8-9,11,16H,1,3-7,10,12-14H2,(H,22,26).
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]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.65, 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]acetamide is sourced from PubChem (CID 2125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).