N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride

C20H30ClN5O4S — CID 135450646

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CC.Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c1=O.Cl
InChIInChI=1S/C14H14N4O4S.C6H15N.ClH/c1-8-13(20)16-14(18-17-8)23-6-12(19)15-5-9-2-3-10-11(4-9)22-7-21-10;1-4-7(5-2)6-3;/h2-4H,5-7H2,1H3,(H,15,19)(H,16,18,20);4-6H2,1-3H3;1H
InChIKeyIQSRQKQLTUZOBG-UHFFFAOYSA-N
MW472.01 g/mol
LogP2.38
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride (PubChem CID 135450646) has the molecular formula C20H30ClN5O4S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride
PubChem CID135450646
Molecular FormulaC20H30ClN5O4S
Molecular Weight472.01 g/mol
Exact Mass471.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CC.Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c1=O.Cl
InChIInChI=1S/C14H14N4O4S.C6H15N.ClH/c1-8-13(20)16-14(18-17-8)23-6-12(19)15-5-9-2-3-10-11(4-9)22-7-21-10;1-4-7(5-2)6-3;/h2-4H,5-7H2,1H3,(H,15,19)(H,16,18,20);4-6H2,1-3H3;1H
InChIKeyIQSRQKQLTUZOBG-UHFFFAOYSA-N
XLogP2.38
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-methylpiperazin-1-yl)carbamodithioate
CID 137635478
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-ethylpiperazin-1-yl)carbamodithioate
CID 137639460
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-piperidin-1-ylcarbamodithioate
CID 137642551
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylbenzyl)sulfanyl]acetamide
CID 2812444
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
N-(4-methoxybenzyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetamide
CID 135416764
N-Benzo[1,3]dioxol-5-ylmethyl-2-benzylsulfanyl-acetamide
CID 673803
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2566851
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190939
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260700
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride (CID 135450646) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride is CCN(CC)CC.Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c1=O.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride?
The InChIKey is IQSRQKQLTUZOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S.C6H15N.ClH/c1-8-13(20)16-14(18-17-8)23-6-12(19)15-5-9-2-3-10-11(4-9)22-7-21-10;1-4-7(5-2)6-3;/h2-4H,5-7H2,1H3,(H,15,19)(H,16,18,20);4-6H2,1-3H3;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide;N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 135450646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).