N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19N5O2S2 — CID 5308342

IUPACN-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c1-24-17(12-25-15-9-5-6-10-16(15)29-20(25)27)22-23-19(24)28-13-18(26)21-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)
InChIKeyPDMXPMZZDRHWNE-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.65
Rot. Bonds7

About N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308342) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308342
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC NameN-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c1-24-17(12-25-15-9-5-6-10-16(15)29-20(25)27)22-23-19(24)28-13-18(26)21-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)
InChIKeyPDMXPMZZDRHWNE-UHFFFAOYSA-N
XLogP2.65
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone
CID 6457634
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-phenyl-5-(m-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652364
1-(2,3-Dihydro-indol-1-yl)-2-{4-methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655791
2-[4-Ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 865845
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-(4-methylphenyl)-1,2,4-triazol-3-ylthio)acetamide
CID 1170268
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308342) is N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PDMXPMZZDRHWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-24-17(12-25-15-9-5-6-10-16(15)29-20(25)27)22-23-19(24)28-13-18(26)21-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26).
What are the key properties of N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).