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

C17H16N4O3S2 — CID 1292671

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C17H16N4O3S2/c1-21-16(14-3-2-6-25-14)19-20-17(21)26-9-15(22)18-8-11-4-5-12-13(7-11)24-10-23-12/h2-7H,8-10H2,1H3,(H,18,22)
InChIKeyQNINYIDPBUVIKH-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.68
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1292671) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1292671
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C17H16N4O3S2/c1-21-16(14-3-2-6-25-14)19-20-17(21)26-9-15(22)18-8-11-4-5-12-13(7-11)24-10-23-12/h2-7H,8-10H2,1H3,(H,18,22)
InChIKeyQNINYIDPBUVIKH-UHFFFAOYSA-N
XLogP2.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.68
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-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1292671) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-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-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QNINYIDPBUVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-21-16(14-3-2-6-25-14)19-20-17(21)26-9-15(22)18-8-11-4-5-12-13(7-11)24-10-23-12/h2-7H,8-10H2,1H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 388.47 g/mol, XLogP of 2.68, 6 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-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1292671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).