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

C18H22N4O4S — CID 3212488

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1
InChIInChI=1S/C18H22N4O4S/c1-2-16-20-21-18(22(16)9-13-4-3-7-24-13)27-10-17(23)19-12-5-6-14-15(8-12)26-11-25-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,19,23)
InChIKeyTZFCNHNKILVYIX-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.48
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3212488) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3212488
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1
InChIInChI=1S/C18H22N4O4S/c1-2-16-20-21-18(22(16)9-13-4-3-7-24-13)27-10-17(23)19-12-5-6-14-15(8-12)26-11-25-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,19,23)
InChIKeyTZFCNHNKILVYIX-UHFFFAOYSA-N
XLogP2.48
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136516
N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716252
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41428571
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 864515
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2122399
N-(1,3-benzodioxol-5-yl)-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197397

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3212488) is N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TZFCNHNKILVYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-2-16-20-21-18(22(16)9-13-4-3-7-24-13)27-10-17(23)19-12-5-6-14-15(8-12)26-11-25-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 2.48, 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-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3212488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).