2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

C18H21N5OS2 — CID 647604

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C18H21N5OS2/c1-4-23-15(10-14-8-6-5-7-9-14)21-22-18(23)25-11-16(24)20-17-19-12(2)13(3)26-17/h5-9H,4,10-11H2,1-3H3,(H,19,20,24)
InChIKeyDFXHBEHWQKYCIE-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.69
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (PubChem CID 647604) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
PubChem CID647604
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C18H21N5OS2/c1-4-23-15(10-14-8-6-5-7-9-14)21-22-18(23)25-11-16(24)20-17-19-12(2)13(3)26-17/h5-9H,4,10-11H2,1-3H3,(H,19,20,24)
InChIKeyDFXHBEHWQKYCIE-UHFFFAOYSA-N
XLogP3.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1155032
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-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
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 653847
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]acetamide
CID 1639652

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (CID 647604) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DFXHBEHWQKYCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-4-23-15(10-14-8-6-5-7-9-14)21-22-18(23)25-11-16(24)20-17-19-12(2)13(3)26-17/h5-9H,4,10-11H2,1-3H3,(H,19,20,24).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 387.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 647604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).