2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

C17H16N6O3S — CID 1175667

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H16N6O3S/c1-11-3-2-4-15(18-11)19-16(24)10-27-17-20-21-22-23(17)12-5-6-13-14(9-12)26-8-7-25-13/h2-6,9H,7-8,10H2,1H3,(H,18,19,24)
InChIKeyJBEQRCSPJNFKAZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.87
Rot. Bonds5

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 1175667) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID1175667
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H16N6O3S/c1-11-3-2-4-15(18-11)19-16(24)10-27-17-20-21-22-23(17)12-5-6-13-14(9-12)26-8-7-25-13/h2-6,9H,7-8,10H2,1H3,(H,18,19,24)
InChIKeyJBEQRCSPJNFKAZ-UHFFFAOYSA-N
XLogP1.87
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide with MolForge

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Related Compounds

2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1071820
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 644402
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanylmethyl]-pyridine
CID 648248
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(6-methyl-pyridin-2-yl)-acetamide
CID 653701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662614
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 722147
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028
N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175754

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (CID 1175667) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is JBEQRCSPJNFKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-3-2-4-15(18-11)19-16(24)10-27-17-20-21-22-23(17)12-5-6-13-14(9-12)26-8-7-25-13/h2-6,9H,7-8,10H2,1H3,(H,18,19,24).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 384.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1175667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).