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

C22H21N5OS2 — CID 1316367

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)nc1-c1ccccc1
InChIInChI=1S/C22H21N5OS2/c1-15-20(17-11-7-4-8-12-17)24-21(30-15)23-19(28)14-29-22-26-25-18(27(22)2)13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,23,24,28)
InChIKeyMCLOPGXALRGIEX-UHFFFAOYSA-N
MW435.58 g/mol
LogP4.57
Rot. Bonds7

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1316367) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID1316367
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)nc1-c1ccccc1
InChIInChI=1S/C22H21N5OS2/c1-15-20(17-11-7-4-8-12-17)24-21(30-15)23-19(28)14-29-22-26-25-18(27(22)2)13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,23,24,28)
InChIKeyMCLOPGXALRGIEX-UHFFFAOYSA-N
XLogP4.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126357453
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3256513
N-[[4-ethyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126156400
2-[[4-ethyl-5-[(2-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2239643
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378147
N-[[4-ethyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126174325
N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364459
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333647
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126369677

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide (CID 1316367) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)nc1-c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is MCLOPGXALRGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-15-20(17-11-7-4-8-12-17)24-21(30-15)23-19(28)14-29-22-26-25-18(27(22)2)13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 435.58 g/mol, XLogP of 4.57, 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1316367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).