N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide

C16H22N2OSSe — CID 71770242

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
SMILESCc1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1
InChIInChI=1S/C16H22N2OSSe/c1-13-6-8-14(9-7-13)12-17-18-16(19)5-3-2-4-15-10-11-20-21-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,19)/b17-12+
InChIKeyVJNXEFNRHYJUCX-SFQUDFHCSA-N
MW369.39 g/mol
LogP3.55
Rot. Bonds7

About N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide

N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide (PubChem CID 71770242) has the molecular formula C16H22N2OSSe and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
PubChem CID71770242
Molecular FormulaC16H22N2OSSe
Molecular Weight369.39 g/mol
Exact Mass370.06
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
SMILESCc1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1
InChIInChI=1S/C16H22N2OSSe/c1-13-6-8-14(9-7-13)12-17-18-16(19)5-3-2-4-15-10-11-20-21-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,19)/b17-12+
InChIKeyVJNXEFNRHYJUCX-SFQUDFHCSA-N
XLogP3.55
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide (CID 71770242) is N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide is Cc1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The InChIKey is VJNXEFNRHYJUCX-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H22N2OSSe/c1-13-6-8-14(9-7-13)12-17-18-16(19)5-3-2-4-15-10-11-20-21-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,19)/b17-12+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide has a molecular weight of 369.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide is sourced from PubChem (CID 71770242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).