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

C16H14N4O3S2 — CID 2441703

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S2/c21-14(17-7-10-3-4-11-12(6-10)23-9-22-11)8-25-16-18-15(19-20-16)13-2-1-5-24-13/h1-6H,7-9H2,(H,17,21)(H,18,19,20)
InChIKeyLIPLVABRPIJEGX-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.67
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2441703) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2441703
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S2/c21-14(17-7-10-3-4-11-12(6-10)23-9-22-11)8-25-16-18-15(19-20-16)13-2-1-5-24-13/h1-6H,7-9H2,(H,17,21)(H,18,19,20)
InChIKeyLIPLVABRPIJEGX-UHFFFAOYSA-N
XLogP2.67
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2441703) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LIPLVABRPIJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c21-14(17-7-10-3-4-11-12(6-10)23-9-22-11)8-25-16-18-15(19-20-16)13-2-1-5-24-13/h1-6H,7-9H2,(H,17,21)(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 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-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2441703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).