2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C22H26N6O2S — CID 59548747

IUPAC2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ncc(C)s3)CC2)n1
InChIInChI=1S/C22H26N6O2S/c1-15-12-16(2)28(25-15)14-20(29)27-10-8-26(9-11-27)19-7-5-4-6-18(19)21(30)24-22-23-13-17(3)31-22/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,30)
InChIKeyJEQDGJPDPYMLEF-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 59548747) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID59548747
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ncc(C)s3)CC2)n1
InChIInChI=1S/C22H26N6O2S/c1-15-12-16(2)28(25-15)14-20(29)27-10-8-26(9-11-27)19-7-5-4-6-18(19)21(30)24-22-23-13-17(3)31-22/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,30)
InChIKeyJEQDGJPDPYMLEF-UHFFFAOYSA-N
XLogP2.87
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 59548747) is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3ncc(C)s3)CC2)n1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is JEQDGJPDPYMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-12-16(2)28(25-15)14-20(29)27-10-8-26(9-11-27)19-7-5-4-6-18(19)21(30)24-22-23-13-17(3)31-22/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,30).
What are the key properties of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 438.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59548747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).