1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

C22H22N6O2 — CID 8006082

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H22N6O2/c29-21(11-6-17-4-2-1-3-5-17)27-14-12-18(13-15-27)22(30)24-19-7-9-20(10-8-19)28-16-23-25-26-28/h1-11,16,18H,12-15H2,(H,24,30)/b11-6+
InChIKeyCAGSKWTZRUFDKS-IZZDOVSWSA-N
MW402.46 g/mol
LogP2.55
Rot. Bonds5

About 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide

1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 8006082) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID8006082
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H22N6O2/c29-21(11-6-17-4-2-1-3-5-17)27-14-12-18(13-15-27)22(30)24-19-7-9-20(10-8-19)28-16-23-25-26-28/h1-11,16,18H,12-15H2,(H,24,30)/b11-6+
InChIKeyCAGSKWTZRUFDKS-IZZDOVSWSA-N
XLogP2.55
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide (CID 8006082) is 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is CAGSKWTZRUFDKS-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-21(11-6-17-4-2-1-3-5-17)27-14-12-18(13-15-27)22(30)24-19-7-9-20(10-8-19)28-16-23-25-26-28/h1-11,16,18H,12-15H2,(H,24,30)/b11-6+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoyl]-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 8006082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).