2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

C21H17ClN4OS — CID 99171388

IUPAC2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(Cc1csc(-c2ccccc2Cl)n1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H17ClN4OS/c22-19-9-5-4-8-18(19)21-25-16(14-28-21)10-20(27)23-11-15-12-24-26(13-15)17-6-2-1-3-7-17/h1-9,12-14H,10-11H2,(H,23,27)
InChIKeyCXDBYDGBFJEUJE-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.51
Rot. Bonds6

About 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 99171388) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID99171388
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(Cc1csc(-c2ccccc2Cl)n1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H17ClN4OS/c22-19-9-5-4-8-18(19)21-25-16(14-28-21)10-20(27)23-11-15-12-24-26(13-15)17-6-2-1-3-7-17/h1-9,12-14H,10-11H2,(H,23,27)
InChIKeyCXDBYDGBFJEUJE-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (CID 99171388) is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is CXDBYDGBFJEUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-19-9-5-4-8-18(19)21-25-16(14-28-21)10-20(27)23-11-15-12-24-26(13-15)17-6-2-1-3-7-17/h1-9,12-14H,10-11H2,(H,23,27).
What are the key properties of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 99171388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).