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

C20H17N5O3S — CID 2219007

IUPACN-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12
InChIInChI=1S/C20H17N5O3S/c1-2-17-22-23-20-25(17)24-19(29-20)12-3-6-14(7-4-12)21-18(26)13-5-8-15-16(11-13)28-10-9-27-15/h3-8,11H,2,9-10H2,1H3,(H,21,26)
InChIKeyVXBPVDYHGBWRHH-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.44
Rot. Bonds4

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

N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2219007) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-(3-ethyl-[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-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2219007
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12
InChIInChI=1S/C20H17N5O3S/c1-2-17-22-23-20-25(17)24-19(29-20)12-3-6-14(7-4-12)21-18(26)13-5-8-15-16(11-13)28-10-9-27-15/h3-8,11H,2,9-10H2,1H3,(H,21,26)
InChIKeyVXBPVDYHGBWRHH-UHFFFAOYSA-N
XLogP3.44
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-Methyl-5-{3-methyl-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazol-6-YL}phenyl)-4-propoxybenzamide
CID 4454613
4-methoxy-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4454612
3,4-Diethoxy-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)benzamide
CID 8014678
4-isopropoxy-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017647
N-(4-acetylphenyl)-2-[5-(3,4-dimethoxyphenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]acetamide
CID 1206836
3-ethoxy-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4454610
4-ethoxy-N-[4-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4445787
3,5-dimethoxy-N-[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1093484
N-(3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 4972592
3,4-diethoxy-N-(2-(2-(4-fluorophenyl)-6-methylthiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl)benzamide
CID 18575063
4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide
CID 168787269
4-Butoxy-N-(4-{3-methyl-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazol-6-YL}phenyl)benzamide
CID 3897342

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-[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-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2219007) is N-[4-(3-ethyl-[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-[4-(3-ethyl-[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-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12.
What is the InChIKey of N-[4-(3-ethyl-[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 VXBPVDYHGBWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-2-17-22-23-20-25(17)24-19(29-20)12-3-6-14(7-4-12)21-18(26)13-5-8-15-16(11-13)28-10-9-27-15/h3-8,11H,2,9-10H2,1H3,(H,21,26).
What are the key properties of N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(3-ethyl-[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 407.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-[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 2219007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).