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

C18H17N5O5S — CID 653731

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N5O5S/c1-25-12-4-6-14(26-2)13(8-12)19-17(24)9-29-18-20-21-22-23(18)11-3-5-15-16(7-11)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyWLSYYIPWQUTBMD-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.14
Rot. Bonds7

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

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 653731) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID653731
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N5O5S/c1-25-12-4-6-14(26-2)13(8-12)19-17(24)9-29-18-20-21-22-23(18)11-3-5-15-16(7-11)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyWLSYYIPWQUTBMD-UHFFFAOYSA-N
XLogP2.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
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-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649383
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 650626
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-(2-methoxyphenyl)-2-{[1-(3-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 1075013
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (CID 653731) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is WLSYYIPWQUTBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-25-12-4-6-14(26-2)13(8-12)19-17(24)9-29-18-20-21-22-23(18)11-3-5-15-16(7-11)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,19,24).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 415.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 653731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).