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

C17H14FN5O3S — CID 1139869

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1F)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24)
InChIKeyOWWHVGVSEDPMQX-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.30
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1139869) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1139869
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1F)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24)
InChIKeyOWWHVGVSEDPMQX-UHFFFAOYSA-N
XLogP2.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 650626
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-indan-5-yl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 654460
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 655703

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 1139869) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1F)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OWWHVGVSEDPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 387.40 g/mol, XLogP of 2.30, 5 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-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1139869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).