2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide

C15H16N6O2 — CID 56800660

IUPAC2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide
SMILESCNC(=O)C(C#N)C(=O)CCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H16N6O2/c1-17-15(23)12(10-16)13(22)8-5-9-21-19-14(18-20-21)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,23)
InChIKeyXLFOHGVAGQAEDC-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.58
Rot. Bonds7

About 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide

2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide (PubChem CID 56800660) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide.

Molecular Properties

Compound Name2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide
PubChem CID56800660
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide
SMILESCNC(=O)C(C#N)C(=O)CCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C15H16N6O2/c1-17-15(23)12(10-16)13(22)8-5-9-21-19-14(18-20-21)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,23)
InChIKeyXLFOHGVAGQAEDC-UHFFFAOYSA-N
XLogP0.58
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
2-ethanimidoyl-3-oxo-4-(5-phenyltetrazol-2-yl)butanenitrile
CID 7597867
4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
CID 10755867
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 95295934
N-methyl-5-(5-phenyltetrazol-2-yl)pentan-1-amine
CID 62447153
N-[1-(2-methylphenyl)propan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 47085930
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-phenyltetrazol-2-yl)butanamide
CID 111484159
2-methyl-3-(methylamino)-N-[4-[2-(5-phenyltetrazol-2-yl)ethyl]phenyl]propanamide
CID 119764919
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
(2R)-2-methyl-3-(5-phenyltetrazol-2-yl)propanenitrile
CID 8684817
2-amino-N-[4-(5-phenyltetrazol-2-yl)butyl]acetamide
CID 177376612

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide?
The IUPAC name of 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide (CID 56800660) is 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide.
What is the SMILES notation for 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide?
The canonical SMILES for 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide is CNC(=O)C(C#N)C(=O)CCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide?
The InChIKey is XLFOHGVAGQAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-17-15(23)12(10-16)13(22)8-5-9-21-19-14(18-20-21)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,23).
What are the key properties of 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide?
2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide has a molecular weight of 312.33 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide is sourced from PubChem (CID 56800660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).