N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H18BrN5OS2 — CID 19716431

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1CC
InChIInChI=1S/C17H18BrN5OS2/c1-3-14-21-22-17(23(14)4-2)26-10-15(24)20-16-19-13(9-25-16)11-5-7-12(18)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,19,20,24)
InChIKeyXLDKOJYRPCUFIE-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.48
Rot. Bonds7

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19716431) has the molecular formula C17H18BrN5OS2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19716431
Molecular FormulaC17H18BrN5OS2
Molecular Weight452.40 g/mol
Exact Mass451.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1CC
InChIInChI=1S/C17H18BrN5OS2/c1-3-14-21-22-17(23(14)4-2)26-10-15(24)20-16-19-13(9-25-16)11-5-7-12(18)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,19,20,24)
InChIKeyXLDKOJYRPCUFIE-UHFFFAOYSA-N
XLogP4.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17304818
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17255127
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715656
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642521
N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126135633
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716034
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 46805214
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 126369011
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1082112
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19726719
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639846

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19716431) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1CC.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XLDKOJYRPCUFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS2/c1-3-14-21-22-17(23(14)4-2)26-10-15(24)20-16-19-13(9-25-16)11-5-7-12(18)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,19,20,24).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 452.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19716431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).