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

C18H19N5OS2 — CID 647429

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C18H19N5OS2/c1-23-16(12-7-3-2-4-8-12)21-22-18(23)25-11-15(24)20-17-19-13-9-5-6-10-14(13)26-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,24)
InChIKeyJHXXGPOLXINQSW-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.55
Rot. Bonds5

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

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 647429) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[(4-methyl-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-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID647429
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C18H19N5OS2/c1-23-16(12-7-3-2-4-8-12)21-22-18(23)25-11-15(24)20-17-19-13-9-5-6-10-14(13)26-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,24)
InChIKeyJHXXGPOLXINQSW-UHFFFAOYSA-N
XLogP3.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.55
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
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-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-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-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 647429) is 2-[(4-methyl-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-methyl-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-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is Cn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is JHXXGPOLXINQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-23-16(12-7-3-2-4-8-12)21-22-18(23)25-11-15(24)20-17-19-13-9-5-6-10-14(13)26-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,24).
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-methyl-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 385.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-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 647429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).