2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid

C17H24N6O3S — CID 154915200

IUPAC2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid
SMILESCCN1CCN(CC(=O)NCc2csc(-c3ncccn3)n2)CC1.O=CO
InChIInChI=1S/C16H22N6OS.CH2O2/c1-2-21-6-8-22(9-7-21)11-14(23)19-10-13-12-24-16(20-13)15-17-4-3-5-18-15;2-1-3/h3-5,12H,2,6-11H2,1H3,(H,19,23);1H,(H,2,3)
InChIKeyZDFAVQQSQFJZQV-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.55
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid

2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid (PubChem CID 154915200) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid
PubChem CID154915200
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid
SMILESCCN1CCN(CC(=O)NCc2csc(-c3ncccn3)n2)CC1.O=CO
InChIInChI=1S/C16H22N6OS.CH2O2/c1-2-21-6-8-22(9-7-21)11-14(23)19-10-13-12-24-16(20-13)15-17-4-3-5-18-15;2-1-3/h3-5,12H,2,6-11H2,1H3,(H,19,23);1H,(H,2,3)
InChIKeyZDFAVQQSQFJZQV-UHFFFAOYSA-N
XLogP0.55
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid (CID 154915200) is 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid is CCN1CCN(CC(=O)NCc2csc(-c3ncccn3)n2)CC1.O=CO.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid?
The InChIKey is ZDFAVQQSQFJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS.CH2O2/c1-2-21-6-8-22(9-7-21)11-14(23)19-10-13-12-24-16(20-13)15-17-4-3-5-18-15;2-1-3/h3-5,12H,2,6-11H2,1H3,(H,19,23);1H,(H,2,3).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid?
2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid has a molecular weight of 392.49 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide;formic acid is sourced from PubChem (CID 154915200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).