2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C17H15N5O4S — CID 650626

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N5O4S/c1-24-13-5-3-2-4-12(13)18-16(23)9-27-17-19-20-21-22(17)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyLXFDRKVWEJTPDW-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.13
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 650626) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID650626
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N5O4S/c1-24-13-5-3-2-4-12(13)18-16(23)9-27-17-19-20-21-22(17)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyLXFDRKVWEJTPDW-UHFFFAOYSA-N
XLogP2.13
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 650626) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is LXFDRKVWEJTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-24-13-5-3-2-4-12(13)18-16(23)9-27-17-19-20-21-22(17)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 385.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 650626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).