5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile

C29H31N5O2 — CID 161127901

IUPAC5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ncco2)N2CCN(c3ccc(CC(=O)C(CC)CC)cc3C#N)CC2)cc1
InChIInChI=1S/C29H31N5O2/c1-4-22(5-2)27(35)19-21-6-11-26(24(18-21)20-30)33-13-15-34(16-14-33)28(29-32-12-17-36-29)23-7-9-25(31-3)10-8-23/h6-12,17-18,22,28H,4-5,13-16,19H2,1-2H3
InChIKeyULUJXRLRZFADLS-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.56
Rot. Bonds9

About 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile

5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 161127901) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID161127901
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ncco2)N2CCN(c3ccc(CC(=O)C(CC)CC)cc3C#N)CC2)cc1
InChIInChI=1S/C29H31N5O2/c1-4-22(5-2)27(35)19-21-6-11-26(24(18-21)20-30)33-13-15-34(16-14-33)28(29-32-12-17-36-29)23-7-9-25(31-3)10-8-23/h6-12,17-18,22,28H,4-5,13-16,19H2,1-2H3
InChIKeyULUJXRLRZFADLS-UHFFFAOYSA-N
XLogP5.56
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 161127901) is 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile is [C-]#[N+]c1ccc(C(c2ncco2)N2CCN(c3ccc(CC(=O)C(CC)CC)cc3C#N)CC2)cc1.
What is the InChIKey of 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is ULUJXRLRZFADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-4-22(5-2)27(35)19-21-6-11-26(24(18-21)20-30)33-13-15-34(16-14-33)28(29-32-12-17-36-29)23-7-9-25(31-3)10-8-23/h6-12,17-18,22,28H,4-5,13-16,19H2,1-2H3.
What are the key properties of 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 481.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-2-oxopentyl)-2-[4-[(4-isocyanophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 161127901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).