2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C18H22N4O3S — CID 18141295

IUPAC2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CSc1n[nH]c(C2CCCC2)n1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H22N4O3S/c23-16(11-26-18-20-17(21-22-18)12-5-1-2-6-12)19-9-13-10-24-14-7-3-4-8-15(14)25-13/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,23)(H,20,21,22)
InChIKeyRUUWQQOKEYXYIC-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.51
Rot. Bonds6

About 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 18141295) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID18141295
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CSc1n[nH]c(C2CCCC2)n1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H22N4O3S/c23-16(11-26-18-20-17(21-22-18)12-5-1-2-6-12)19-9-13-10-24-14-7-3-4-8-15(14)25-13/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,23)(H,20,21,22)
InChIKeyRUUWQQOKEYXYIC-UHFFFAOYSA-N
XLogP2.51
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18144179
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377006
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377002
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55357838
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
2-[[5-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928758
2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928756
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 18171357
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 51931894
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433854

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 18141295) is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(CSc1n[nH]c(C2CCCC2)n1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is RUUWQQOKEYXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-16(11-26-18-20-17(21-22-18)12-5-1-2-6-12)19-9-13-10-24-14-7-3-4-8-15(14)25-13/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 18141295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).