2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

C16H18N6OS2 — CID 2064352

IUPAC2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C16H18N6OS2/c1-22-13(7-12-9-24-15(17)19-12)20-21-16(22)25-10-14(23)18-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H2,17,19)(H,18,23)
InChIKeyFQWGQDLMIYSSIH-UHFFFAOYSA-N
MW374.50 g/mol
LogP1.85
Rot. Bonds7

About 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (PubChem CID 2064352) has the molecular formula C16H18N6OS2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
PubChem CID2064352
Molecular FormulaC16H18N6OS2
Molecular Weight374.50 g/mol
Exact Mass374.10
IUPAC Name2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C16H18N6OS2/c1-22-13(7-12-9-24-15(17)19-12)20-21-16(22)25-10-14(23)18-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H2,17,19)(H,18,23)
InChIKeyFQWGQDLMIYSSIH-UHFFFAOYSA-N
XLogP1.85
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 865398
{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid isopropyl ester
CID 653477
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
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
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
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-(4-phenyl-thiazol-2-yl)-piperazin-1-yl]-acetamide
CID 653565
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 653847
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
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1131991
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (CID 2064352) is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The InChIKey is FQWGQDLMIYSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS2/c1-22-13(7-12-9-24-15(17)19-12)20-21-16(22)25-10-14(23)18-8-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H2,17,19)(H,18,23).
What are the key properties of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide has a molecular weight of 374.50 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 2064352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).