2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide

C21H17BrN4O2S — CID 25281973

IUPAC2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCOc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3Br)n2)c1
InChIInChI=1S/C21H17BrN4O2S/c1-13-10-19(24-20(27)16-8-3-4-9-17(16)22)26(25-13)21-23-18(12-29-21)14-6-5-7-15(11-14)28-2/h3-12H,1-2H3,(H,24,27)
InChIKeyWTSNQOAPNUZHQY-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.33
Rot. Bonds5

About 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide

2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 25281973) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID25281973
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCOc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3Br)n2)c1
InChIInChI=1S/C21H17BrN4O2S/c1-13-10-19(24-20(27)16-8-3-4-9-17(16)22)26(25-13)21-23-18(12-29-21)14-6-5-7-15(11-14)28-2/h3-12H,1-2H3,(H,24,27)
InChIKeyWTSNQOAPNUZHQY-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide (CID 25281973) is 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide is COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3Br)n2)c1.
What is the InChIKey of 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is WTSNQOAPNUZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-13-10-19(24-20(27)16-8-3-4-9-17(16)22)26(25-13)21-23-18(12-29-21)14-6-5-7-15(11-14)28-2/h3-12H,1-2H3,(H,24,27).
What are the key properties of 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide?
2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 469.36 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 25281973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).