N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25N5O3S — CID 16526592

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C26H25N5O3S/c1-17(2)20-7-3-4-8-21(20)31-25(19-6-5-11-27-14-19)29-30-26(31)35-15-24(32)28-13-18-9-10-22-23(12-18)34-16-33-22/h3-12,14,17H,13,15-16H2,1-2H3,(H,28,32)
InChIKeySJZNTWLETIUNHR-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.59
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16526592) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16526592
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C26H25N5O3S/c1-17(2)20-7-3-4-8-21(20)31-25(19-6-5-11-27-14-19)29-30-26(31)35-15-24(32)28-13-18-9-10-22-23(12-18)34-16-33-22/h3-12,14,17H,13,15-16H2,1-2H3,(H,28,32)
InChIKeySJZNTWLETIUNHR-UHFFFAOYSA-N
XLogP4.59
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23990141
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916046
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570493
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4520117
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 16526598
N-(5-chloro-2-methylphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526569

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16526592) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SJZNTWLETIUNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-17(2)20-7-3-4-8-21(20)31-25(19-6-5-11-27-14-19)29-30-26(31)35-15-24(32)28-13-18-9-10-22-23(12-18)34-16-33-22/h3-12,14,17H,13,15-16H2,1-2H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 4.59, 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-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16526592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).