4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide

C26H28N8O2S — CID 69347749

IUPAC4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(NC(=O)CC1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)c1ccsc1
InChIInChI=1S/C26H28N8O2S/c1-19(20-8-14-37-17-20)29-24(35)15-22-16-32(26(36)30-21-5-3-2-4-6-21)12-13-34(22)23-7-9-28-25(31-23)33-11-10-27-18-33/h2-11,14,17-19,22H,12-13,15-16H2,1H3,(H,29,35)(H,30,36)
InChIKeyGCLCSHMEPSTWQF-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.71
Rot. Bonds7

About 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide

4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 69347749) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID69347749
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(NC(=O)CC1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)c1ccsc1
InChIInChI=1S/C26H28N8O2S/c1-19(20-8-14-37-17-20)29-24(35)15-22-16-32(26(36)30-21-5-3-2-4-6-21)12-13-34(22)23-7-9-28-25(31-23)33-11-10-27-18-33/h2-11,14,17-19,22H,12-13,15-16H2,1H3,(H,29,35)(H,30,36)
InChIKeyGCLCSHMEPSTWQF-UHFFFAOYSA-N
XLogP3.71
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide (CID 69347749) is 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide is CC(NC(=O)CC1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)c1ccsc1.
What is the InChIKey of 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is GCLCSHMEPSTWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-19(20-8-14-37-17-20)29-24(35)15-22-16-32(26(36)30-21-5-3-2-4-6-21)12-13-34(22)23-7-9-28-25(31-23)33-11-10-27-18-33/h2-11,14,17-19,22H,12-13,15-16H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide?
4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-oxo-2-(1-thiophen-3-ylethylamino)ethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 69347749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).