N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H17N5O3S — CID 2999466

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C20H17N5O3S/c1-2-25-14-6-4-3-5-13(14)18-19(25)22-20(24-23-18)29-10-17(26)21-12-7-8-15-16(9-12)28-11-27-15/h3-9H,2,10-11H2,1H3,(H,21,26)
InChIKeyBKFZIUFUPSALME-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.46
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 2999466) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID2999466
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C20H17N5O3S/c1-2-25-14-6-4-3-5-13(14)18-19(25)22-20(24-23-18)29-10-17(26)21-12-7-8-15-16(9-12)28-11-27-15/h3-9H,2,10-11H2,1H3,(H,21,26)
InChIKeyBKFZIUFUPSALME-UHFFFAOYSA-N
XLogP3.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
2-amino-1-[3-(1,3-benzodioxol-5-ylamino)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 45488686
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
N-(3,4-dimethoxyphenyl)-2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4173935
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473315
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473650
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
2-(8-Ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 646257
2-(8-Ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 648093

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 2999466) is N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is BKFZIUFUPSALME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-2-25-14-6-4-3-5-13(14)18-19(25)22-20(24-23-18)29-10-17(26)21-12-7-8-15-16(9-12)28-11-27-15/h3-9H,2,10-11H2,1H3,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 407.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2999466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).