N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide

C19H16N4O2S2 — CID 17410387

IUPACN-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C19H16N4O2S2/c1-12(24)20-10-13-6-8-14(9-7-13)16(25)11-26-18-21-22-19-23(18)15-4-2-3-5-17(15)27-19/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyLDXMTLLBJFBBFT-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.56
Rot. Bonds6

About N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide

N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide (PubChem CID 17410387) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
PubChem CID17410387
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC NameN-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C19H16N4O2S2/c1-12(24)20-10-13-6-8-14(9-7-13)16(25)11-26-18-21-22-19-23(18)15-4-2-3-5-17(15)27-19/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyLDXMTLLBJFBBFT-UHFFFAOYSA-N
XLogP3.56
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
1-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 1228654
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9458393
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide (CID 17410387) is N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide?
The InChIKey is LDXMTLLBJFBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-12(24)20-10-13-6-8-14(9-7-13)16(25)11-26-18-21-22-19-23(18)15-4-2-3-5-17(15)27-19/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide?
N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide has a molecular weight of 396.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]phenyl]methyl]acetamide is sourced from PubChem (CID 17410387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).