N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

C25H31N7O2 — CID 12005808

IUPACN-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N7O2/c33-24(28-10-5-12-30-13-11-27-20-30)25(34)29-19-23(21-6-4-9-26-18-21)32-16-14-31(15-17-32)22-7-2-1-3-8-22/h1-4,6-9,11,13,18,20,23H,5,10,12,14-17,19H2,(H,28,33)(H,29,34)
InChIKeyMUTPCAMIJPQZPN-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.46
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 12005808) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID12005808
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N7O2/c33-24(28-10-5-12-30-13-11-27-20-30)25(34)29-19-23(21-6-4-9-26-18-21)32-16-14-31(15-17-32)22-7-2-1-3-8-22/h1-4,6-9,11,13,18,20,23H,5,10,12,14-17,19H2,(H,28,33)(H,29,34)
InChIKeyMUTPCAMIJPQZPN-UHFFFAOYSA-N
XLogP1.46
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 12005808) is N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is MUTPCAMIJPQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c33-24(28-10-5-12-30-13-11-27-20-30)25(34)29-19-23(21-6-4-9-26-18-21)32-16-14-31(15-17-32)22-7-2-1-3-8-22/h1-4,6-9,11,13,18,20,23H,5,10,12,14-17,19H2,(H,28,33)(H,29,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 461.57 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 12005808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).