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

C26H27N7O2S — CID 59548802

IUPAC2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nc(-c4cccnc4)cs3)CC2)n1
InChIInChI=1S/C26H27N7O2S/c1-18-14-19(2)33(30-18)16-24(34)32-12-10-31(11-13-32)23-8-4-3-7-21(23)25(35)29-26-28-22(17-36-26)20-6-5-9-27-15-20/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29,35)
InChIKeyPIRJNDHYUMCTSM-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.62
Rot. Bonds6

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

2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 59548802) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
PubChem CID59548802
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nc(-c4cccnc4)cs3)CC2)n1
InChIInChI=1S/C26H27N7O2S/c1-18-14-19(2)33(30-18)16-24(34)32-12-10-31(11-13-32)23-8-4-3-7-21(23)25(35)29-26-28-22(17-36-26)20-6-5-9-27-15-20/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29,35)
InChIKeyPIRJNDHYUMCTSM-UHFFFAOYSA-N
XLogP3.62
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide (CID 59548802) is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-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-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nc(-c4cccnc4)cs3)CC2)n1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is PIRJNDHYUMCTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-18-14-19(2)33(30-18)16-24(34)32-12-10-31(11-13-32)23-8-4-3-7-21(23)25(35)29-26-28-22(17-36-26)20-6-5-9-27-15-20/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29,35).
What are the key properties of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide?
2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 501.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59548802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).