N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C15H19N5O3S — CID 99644599

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H19N5O3S/c1-10(2)20-15(17-18-19-20)24-9-14(21)16-7-11-8-22-12-5-3-4-6-13(12)23-11/h3-6,10-11H,7-9H2,1-2H3,(H,16,21)/t11-/m1/s1
InChIKeyAWPYKCXCQYEWDY-LLVKDONJSA-N
MW349.42 g/mol
LogP1.30
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 99644599) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID99644599
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H19N5O3S/c1-10(2)20-15(17-18-19-20)24-9-14(21)16-7-11-8-22-12-5-3-4-6-13(12)23-11/h3-6,10-11H,7-9H2,1-2H3,(H,16,21)/t11-/m1/s1
InChIKeyAWPYKCXCQYEWDY-LLVKDONJSA-N
XLogP1.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
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-[[(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
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
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434338
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434337
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7431342
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 40974581
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 99644599) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is CC(C)n1nnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is AWPYKCXCQYEWDY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-10(2)20-15(17-18-19-20)24-9-14(21)16-7-11-8-22-12-5-3-4-6-13(12)23-11/h3-6,10-11H,7-9H2,1-2H3,(H,16,21)/t11-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 349.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 99644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).