2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

C25H25N7OS — CID 57428350

IUPAC2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(-c2nccs2)nc(-c2ccccn2)n1
InChIInChI=1S/C25H25N7OS/c33-23(18-32-13-11-31(12-14-32)17-19-6-2-1-3-7-19)29-22-16-21(25-27-10-15-34-25)28-24(30-22)20-8-4-5-9-26-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30,33)
InChIKeyHEJWPZCSFGVXCA-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.42
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 57428350) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
PubChem CID57428350
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(-c2nccs2)nc(-c2ccccn2)n1
InChIInChI=1S/C25H25N7OS/c33-23(18-32-13-11-31(12-14-32)17-19-6-2-1-3-7-19)29-22-16-21(25-27-10-15-34-25)28-24(30-22)20-8-4-5-9-26-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30,33)
InChIKeyHEJWPZCSFGVXCA-UHFFFAOYSA-N
XLogP3.42
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (CID 57428350) is 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(-c2nccs2)nc(-c2ccccn2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is HEJWPZCSFGVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c33-23(18-32-13-11-31(12-14-32)17-19-6-2-1-3-7-19)29-22-16-21(25-27-10-15-34-25)28-24(30-22)20-8-4-5-9-26-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30,33).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 471.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 57428350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).