1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one

C21H25N5OS2 — CID 2539413

IUPAC1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C21H25N5OS2/c1-2-26-18(14-25-12-8-4-7-11-19(25)27)23-24-21(26)28-15-17-13-22-20(29-17)16-9-5-3-6-10-16/h3,5-6,9-10,13H,2,4,7-8,11-12,14-15H2,1H3
InChIKeyHYXAMHVKRXWROP-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.62
Rot. Bonds7

About 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 2539413) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID2539413
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C21H25N5OS2/c1-2-26-18(14-25-12-8-4-7-11-19(25)27)23-24-21(26)28-15-17-13-22-20(29-17)16-9-5-3-6-10-16/h3,5-6,9-10,13H,2,4,7-8,11-12,14-15H2,1H3
InChIKeyHYXAMHVKRXWROP-UHFFFAOYSA-N
XLogP4.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2534042
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-thiazol-2-yl)-acetamide
CID 650845
1-[[5-[(2-Phenyl-1,3-thiazol-5-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 4876176
5-[(3-Benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
CID 42423475
2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 26321299
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone
CID 143488933
(4-fluorophenyl)-[(8R)-8-methyl-3-(5-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 163860768
(4-fluorophenyl)-[8-methyl-3-(5-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 169768022
(4-fluorophenyl)-[3-(5-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 169884754
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1129258
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1308912
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2020085

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 2539413) is 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one is CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is HYXAMHVKRXWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-2-26-18(14-25-12-8-4-7-11-19(25)27)23-24-21(26)28-15-17-13-22-20(29-17)16-9-5-3-6-10-16/h3,5-6,9-10,13H,2,4,7-8,11-12,14-15H2,1H3.
What are the key properties of 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 427.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 2539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).