3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide

C19H19N5O3S — CID 2968061

IUPAC3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H19N5O3S/c1-12-3-4-14(9-13(12)2)20-18(25)7-8-28-19-21-22-23-24(19)15-5-6-16-17(10-15)27-11-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyHDIUBWIHROXLKP-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.13
Rot. Bonds6

About 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide

3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide (PubChem CID 2968061) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
PubChem CID2968061
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H19N5O3S/c1-12-3-4-14(9-13(12)2)20-18(25)7-8-28-19-21-22-23-24(19)15-5-6-16-17(10-15)27-11-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyHDIUBWIHROXLKP-UHFFFAOYSA-N
XLogP3.13
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
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-(3,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 653538
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 653731
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-indan-5-yl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 654460
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175635
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(3,4-dimethyl-phenyl)-acetamide
CID 1175681
2-{[1-(1,3-benzodioxol-5-yl)-1H-tetrazol-5-yl]thio}-N-benzylacetamide
CID 2211423
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615834

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide (CID 2968061) is 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is HDIUBWIHROXLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-3-4-14(9-13(12)2)20-18(25)7-8-28-19-21-22-23-24(19)15-5-6-16-17(10-15)27-11-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide?
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 397.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 2968061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).