N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

C23H24N4O3 — CID 140578097

IUPACN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C23H24N4O3/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19/h1-12,17,22,24H,13-16H2,(H,26,28)/t22-/m0/s1
InChIKeyAXOSHVMXVGQSNT-QFIPXVFZSA-N
MW404.47 g/mol
LogP3.57
Rot. Bonds6

About N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (PubChem CID 140578097) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
PubChem CID140578097
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C23H24N4O3/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19/h1-12,17,22,24H,13-16H2,(H,26,28)/t22-/m0/s1
InChIKeyAXOSHVMXVGQSNT-QFIPXVFZSA-N
XLogP3.57
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (CID 140578097) is N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is O=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The InChIKey is AXOSHVMXVGQSNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19/h1-12,17,22,24H,13-16H2,(H,26,28)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is sourced from PubChem (CID 140578097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).