N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H15N5O3S — CID 4972592

IUPACN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nn12
InChIInChI=1S/C19H15N5O3S/c1-11-21-22-19-24(11)23-18(28-19)13-3-2-4-14(9-13)20-17(25)12-5-6-15-16(10-12)27-8-7-26-15/h2-6,9-10H,7-8H2,1H3,(H,20,25)
InChIKeyWPHMDGSVEXYZOF-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.18
Rot. Bonds3

About N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4972592) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4972592
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC NameN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nn12
InChIInChI=1S/C19H15N5O3S/c1-11-21-22-19-24(11)23-18(28-19)13-3-2-4-14(9-13)20-17(25)12-5-6-15-16(10-12)27-8-7-26-15/h2-6,9-10H,7-8H2,1H3,(H,20,25)
InChIKeyWPHMDGSVEXYZOF-UHFFFAOYSA-N
XLogP3.18
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4972592) is N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1nnc2sc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nn12.
What is the InChIKey of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WPHMDGSVEXYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-11-21-22-19-24(11)23-18(28-19)13-3-2-4-14(9-13)20-17(25)12-5-6-15-16(10-12)27-8-7-26-15/h2-6,9-10H,7-8H2,1H3,(H,20,25).
What are the key properties of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4972592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).