N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide

C18H15N5O4S — CID 1175687

IUPACN-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15N5O4S/c1-11(24)12-3-2-4-13(7-12)19-17(25)9-28-18-20-21-22-23(18)14-5-6-15-16(8-14)27-10-26-15/h2-8H,9-10H2,1H3,(H,19,25)
InChIKeyRGYLKWMVLOMWLH-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.32
Rot. Bonds6

About N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175687) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175687
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC NameN-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15N5O4S/c1-11(24)12-3-2-4-13(7-12)19-17(25)9-28-18-20-21-22-23(18)14-5-6-15-16(8-14)27-10-26-15/h2-8H,9-10H2,1H3,(H,19,25)
InChIKeyRGYLKWMVLOMWLH-UHFFFAOYSA-N
XLogP2.32
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-acetylphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2563249
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
N-(3-acetylphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1075024
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9150724
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
3-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8793113
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680776

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide (CID 1175687) is N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is RGYLKWMVLOMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-11(24)12-3-2-4-13(7-12)19-17(25)9-28-18-20-21-22-23(18)14-5-6-15-16(8-14)27-10-26-15/h2-8H,9-10H2,1H3,(H,19,25).
What are the key properties of N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 397.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).