2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide

C21H20N6O2S2 — CID 126333504

IUPAC2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H20N6O2S2/c1-2-27-17(12-18(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-19(29)24-20-23-15-10-6-7-11-16(15)31-20/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyJGSDTSAVAFWHDX-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.82
Rot. Bonds8

About 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 126333504) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID126333504
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H20N6O2S2/c1-2-27-17(12-18(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-19(29)24-20-23-15-10-6-7-11-16(15)31-20/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyJGSDTSAVAFWHDX-UHFFFAOYSA-N
XLogP3.82
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013531
2-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126344958
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166376
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730046
N-(1,3-benzothiazol-2-yl)-2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303237
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
N-(4-chlorophenyl)-2-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 6495694
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301651
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126361517
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2983617

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 126333504) is 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide is CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is JGSDTSAVAFWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-2-27-17(12-18(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-19(29)24-20-23-15-10-6-7-11-16(15)31-20/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29).
What are the key properties of 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 452.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 126333504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).