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

C18H17N5O3S — CID 7647392

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O3S/c1-12-4-2-3-5-14(12)23-18(20-21-22-23)27-10-17(24)19-9-13-6-7-15-16(8-13)26-11-25-15/h2-8H,9-11H2,1H3,(H,19,24)
InChIKeyPWAILDVGNIIVRD-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.11
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7647392) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID7647392
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O3S/c1-12-4-2-3-5-14(12)23-18(20-21-22-23)27-10-17(24)19-9-13-6-7-15-16(8-13)26-11-25-15/h2-8H,9-11H2,1H3,(H,19,24)
InChIKeyPWAILDVGNIIVRD-UHFFFAOYSA-N
XLogP2.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N',N'-diphenylacetohydrazide
CID 3369531
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508915
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27015628

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7647392) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccccc1-n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PWAILDVGNIIVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-4-2-3-5-14(12)23-18(20-21-22-23)27-10-17(24)19-9-13-6-7-15-16(8-13)26-11-25-15/h2-8H,9-11H2,1H3,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 383.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7647392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).