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

C23H19N5O3S — CID 646015

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O3S/c29-21(25-17-9-10-19-20(12-17)31-15-30-19)14-32-23-27-26-22(18-8-4-5-11-24-18)28(23)13-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,25,29)
InChIKeyBAFNKJVFRWCKTC-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.85
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 646015) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID646015
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O3S/c29-21(25-17-9-10-19-20(12-17)31-15-30-19)14-32-23-27-26-22(18-8-4-5-11-24-18)28(23)13-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,25,29)
InChIKeyBAFNKJVFRWCKTC-UHFFFAOYSA-N
XLogP3.85
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 646015) is N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BAFNKJVFRWCKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c29-21(25-17-9-10-19-20(12-17)31-15-30-19)14-32-23-27-26-22(18-8-4-5-11-24-18)28(23)13-16-6-2-1-3-7-16/h1-12H,13-15H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 3.85, 7 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-yl)-2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 646015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).