8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H22N6O2S — CID 126692629

IUPAC8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC(=CNc3nc4n(n3)CCCC4c3ccc4c(c3)OCO4)C2)sn1
InChIInChI=1S/C21H22N6O2S/c1-13-7-19(30-25-13)26-10-14(11-26)9-22-21-23-20-16(3-2-6-27(20)24-21)15-4-5-17-18(8-15)29-12-28-17/h4-5,7-9,16H,2-3,6,10-12H2,1H3,(H,22,24)
InChIKeyUIBWAYMAMUOWMJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.51
Rot. Bonds4

About 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126692629) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126692629
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2CC(=CNc3nc4n(n3)CCCC4c3ccc4c(c3)OCO4)C2)sn1
InChIInChI=1S/C21H22N6O2S/c1-13-7-19(30-25-13)26-10-14(11-26)9-22-21-23-20-16(3-2-6-27(20)24-21)15-4-5-17-18(8-15)29-12-28-17/h4-5,7-9,16H,2-3,6,10-12H2,1H3,(H,22,24)
InChIKeyUIBWAYMAMUOWMJ-UHFFFAOYSA-N
XLogP3.51
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126692629) is 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2CC(=CNc3nc4n(n3)CCCC4c3ccc4c(c3)OCO4)C2)sn1.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is UIBWAYMAMUOWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-7-19(30-25-13)26-10-14(11-26)9-22-21-23-20-16(3-2-6-27(20)24-21)15-4-5-17-18(8-15)29-12-28-17/h4-5,7-9,16H,2-3,6,10-12H2,1H3,(H,22,24).
What are the key properties of 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 422.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-N-[[1-(3-methyl-1,2-thiazol-5-yl)azetidin-3-ylidene]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126692629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).