2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C28H26N6OS2 — CID 3134097

IUPAC2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1
InChIInChI=1S/C28H26N6OS2/c1-19-10-9-11-20(2)26(19)29-16-24-32-33-28(34(24)22-14-7-4-8-15-22)37-18-25(35)31-27-30-23(17-36-27)21-12-5-3-6-13-21/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35)
InChIKeyIHPOYEAEGJNNHW-UHFFFAOYSA-N
MW526.69 g/mol
LogP6.35
Rot. Bonds9

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

2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3134097) has the molecular formula C28H26N6OS2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID3134097
Molecular FormulaC28H26N6OS2
Molecular Weight526.69 g/mol
Exact Mass526.16
IUPAC Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1
InChIInChI=1S/C28H26N6OS2/c1-19-10-9-11-20(2)26(19)29-16-24-32-33-28(34(24)22-14-7-4-8-15-22)37-18-25(35)31-27-30-23(17-36-27)21-12-5-3-6-13-21/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35)
InChIKeyIHPOYEAEGJNNHW-UHFFFAOYSA-N
XLogP6.35
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-({[5-(1-naphthyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1328543
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
N-(2,6-Dimethyl-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651397
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
2-(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 655607
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-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
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-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3134097) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is IHPOYEAEGJNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS2/c1-19-10-9-11-20(2)26(19)29-16-24-32-33-28(34(24)22-14-7-4-8-15-22)37-18-25(35)31-27-30-23(17-36-27)21-12-5-3-6-13-21/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35).
What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 526.69 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3134097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).