2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H13F2N5O3S — CID 1026919

IUPAC2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2N5O3S/c18-10-1-3-13(12(19)7-10)24-17(21-22-23-24)28-9-16(25)20-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8H,5-6,9H2,(H,20,25)
InChIKeyRLMDGOALMZIEJK-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.44
Rot. Bonds5

About 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1026919) has the molecular formula C17H13F2N5O3S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1026919
Molecular FormulaC17H13F2N5O3S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2N5O3S/c18-10-1-3-13(12(19)7-10)24-17(21-22-23-24)28-9-16(25)20-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8H,5-6,9H2,(H,20,25)
InChIKeyRLMDGOALMZIEJK-UHFFFAOYSA-N
XLogP2.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1026919) is 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is RLMDGOALMZIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3S/c18-10-1-3-13(12(19)7-10)24-17(21-22-23-24)28-9-16(25)20-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8H,5-6,9H2,(H,20,25).
What are the key properties of 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 405.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1026919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).