N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4O3S2 — CID 2060509

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-9-26-15)20-21-18(22)27-11-16(23)19-12-5-6-13-14(10-12)25-8-7-24-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,19,23)
InChIKeyRHFJYYGHIZUUCG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.53
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2060509) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2060509
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-9-26-15)20-21-18(22)27-11-16(23)19-12-5-6-13-14(10-12)25-8-7-24-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,19,23)
InChIKeyRHFJYYGHIZUUCG-UHFFFAOYSA-N
XLogP3.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2060509) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RHFJYYGHIZUUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-9-26-15)20-21-18(22)27-11-16(23)19-12-5-6-13-14(10-12)25-8-7-24-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,19,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2060509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).