2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C16H9BrN4OS3 — CID 55929545

IUPAC2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H9BrN4OS3/c17-10-4-13(23-6-10)15-19-12(8-24-15)14(22)21-16-20-11(7-25-16)9-2-1-3-18-5-9/h1-8H,(H,20,21,22)
InChIKeySQIMIJUTKDYSSE-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.40
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 55929545) has the molecular formula C16H9BrN4OS3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID55929545
Molecular FormulaC16H9BrN4OS3
Molecular Weight449.38 g/mol
Exact Mass447.91
IUPAC Name2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C16H9BrN4OS3/c17-10-4-13(23-6-10)15-19-12(8-24-15)14(22)21-16-20-11(7-25-16)9-2-1-3-18-5-9/h1-8H,(H,20,21,22)
InChIKeySQIMIJUTKDYSSE-UHFFFAOYSA-N
XLogP5.40
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 36771348
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 90506101
N-hydroxy-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 604917
2-[(4-fluorophenyl)methyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 75466812
2,4-dichloro-5-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 18277166
3-(4-bromothiophen-2-yl)pyridine
CID 22180781
5-pyridin-3-yl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 55699473
6-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18151055
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
3,5-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 8892667
2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 51136003
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 1358652

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 55929545) is 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc(-c2cccnc2)cs1)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SQIMIJUTKDYSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4OS3/c17-10-4-13(23-6-10)15-19-12(8-24-15)14(22)21-16-20-11(7-25-16)9-2-1-3-18-5-9/h1-8H,(H,20,21,22).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55929545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).