N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17N5O4S — CID 1075028

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(10-14)23-18(20-21-22-23)28-11-17(24)19-12-5-6-15-16(9-12)27-8-7-26-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,24)
InChIKeyHUNBFKNOBGNOPR-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.17
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1075028) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1075028
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(10-14)23-18(20-21-22-23)28-11-17(24)19-12-5-6-15-16(9-12)27-8-7-26-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,24)
InChIKeyHUNBFKNOBGNOPR-UHFFFAOYSA-N
XLogP2.17
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1265630
2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2813960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460604
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652351
1-(1-Phenyl-1H-tetrazol-5-yl)-piperidine-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
CID 644879
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetic acid isopropyl ester
CID 645572
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 647087
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(2,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 647361
N-(3-Acetylamino-phenyl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649509
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 649536

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1075028) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HUNBFKNOBGNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(10-14)23-18(20-21-22-23)28-11-17(24)19-12-5-6-15-16(9-12)27-8-7-26-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 399.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1075028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).