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

C26H22BrN5OS3 — CID 19642521

IUPACN-[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
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C26H22BrN5OS3/c1-3-32-24(20-13-34-16(2)23(20)18-7-5-4-6-8-18)30-31-26(32)36-15-22(33)29-25-28-21(14-35-25)17-9-11-19(27)12-10-17/h4-14H,3,15H2,1-2H3,(H,28,29,33)
InChIKeyGAHCCWDKJZVGIM-UHFFFAOYSA-N
MW596.60 g/mol
LogP7.62
Rot. Bonds8

About 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

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 (PubChem CID 19642521) has the molecular formula C26H22BrN5OS3 and a molecular weight of 596.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID19642521
Molecular FormulaC26H22BrN5OS3
Molecular Weight596.60 g/mol
Exact Mass595.02
IUPAC NameN-[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
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C26H22BrN5OS3/c1-3-32-24(20-13-34-16(2)23(20)18-7-5-4-6-8-18)30-31-26(32)36-15-22(33)29-25-28-21(14-35-25)17-9-11-19(27)12-10-17/h4-14H,3,15H2,1-2H3,(H,28,29,33)
InChIKeyGAHCCWDKJZVGIM-UHFFFAOYSA-N
XLogP7.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642520
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642974
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716431
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723733
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17266853
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17307503
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19642559
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720861
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307490
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301885
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-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17255127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1csc(C)c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GAHCCWDKJZVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5OS3/c1-3-32-24(20-13-34-16(2)23(20)18-7-5-4-6-8-18)30-31-26(32)36-15-22(33)29-25-28-21(14-35-25)17-9-11-19(27)12-10-17/h4-14H,3,15H2,1-2H3,(H,28,29,33).
What are the key properties of 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?
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 has a molecular weight of 596.60 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19642521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).