2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H21N5OS2 — CID 653847

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C19H21N5OS2/c1-2-24-17(13-8-4-3-5-9-13)22-23-19(24)26-12-16(25)21-18-20-14-10-6-7-11-15(14)27-18/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,21,25)
InChIKeyBJVSPPLJHWTYJL-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.03
Rot. Bonds6

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 653847) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID653847
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C19H21N5OS2/c1-2-24-17(13-8-4-3-5-9-13)22-23-19(24)26-12-16(25)21-18-20-14-10-6-7-11-15(14)27-18/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,21,25)
InChIKeyBJVSPPLJHWTYJL-UHFFFAOYSA-N
XLogP4.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 645763
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1155032
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1746420
2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648381
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648616
N-(4-Methyl-thiazol-2-yl)-2-(4-propyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650828
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 653401
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4111713
Cyclopropanecarboxylic acid[5-(2-ethyl-2H-tetrazol-5-yl)-4-phenyl-thiazol-2-yl]-amide
CID 11595292
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1617603
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 653847) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BJVSPPLJHWTYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-2-24-17(13-8-4-3-5-9-13)22-23-19(24)26-12-16(25)21-18-20-14-10-6-7-11-15(14)27-18/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,21,25).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 399.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 653847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).