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

C18H14BrN5OS2 — CID 55945657

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)Cc3csc(-c4cc(Br)cs4)n3)c2)n[nH]1
InChIInChI=1S/C18H14BrN5OS2/c1-10-20-17(24-23-10)11-3-2-4-13(5-11)21-16(25)7-14-9-27-18(22-14)15-6-12(19)8-26-15/h2-6,8-9H,7H2,1H3,(H,21,25)(H,20,23,24)
InChIKeyWBDABSHBLVJRRS-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.91
Rot. Bonds5

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

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide (PubChem CID 55945657) has the molecular formula C18H14BrN5OS2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
PubChem CID55945657
Molecular FormulaC18H14BrN5OS2
Molecular Weight460.38 g/mol
Exact Mass458.98
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)Cc3csc(-c4cc(Br)cs4)n3)c2)n[nH]1
InChIInChI=1S/C18H14BrN5OS2/c1-10-20-17(24-23-10)11-3-2-4-13(5-11)21-16(25)7-14-9-27-18(22-14)15-6-12(19)8-26-15/h2-6,8-9H,7H2,1H3,(H,21,25)(H,20,23,24)
InChIKeyWBDABSHBLVJRRS-UHFFFAOYSA-N
XLogP4.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 52668609
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
N-[3-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537490
2-(cyclopropylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928278
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55825158
4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933061
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 60928392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide (CID 55945657) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)Cc3csc(-c4cc(Br)cs4)n3)c2)n[nH]1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide?
The InChIKey is WBDABSHBLVJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS2/c1-10-20-17(24-23-10)11-3-2-4-13(5-11)21-16(25)7-14-9-27-18(22-14)15-6-12(19)8-26-15/h2-6,8-9H,7H2,1H3,(H,21,25)(H,20,23,24).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide has a molecular weight of 460.38 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 55945657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).