N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C26H28N4O3S — CID 46332708

About N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332708) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332708
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCC4=CCCCC4)cc3)s2)c1
• InChI: InChI=1S/C26H28N4O3S/c1-18-6-5-9-22(16-18)33-17-23-29-30-26(34-23)25(32)28-21-12-10-20(11-13-21)24(31)27-15-14-19-7-3-2-4-8-19/h5-7,9-13,16H,2-4,8,14-15,17H2,1H3,(H,27,31)(H,28,32)
• InChIKey: RJDZMPYDLSSKRG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332708) is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCC4=CCCCC4)cc3)s2)c1.

What is the InChIKey of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is RJDZMPYDLSSKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-6-5-9-22(16-18)33-17-23-29-30-26(34-23)25(32)28-21-12-10-20(11-13-21)24(31)27-15-14-19-7-3-2-4-8-19/h5-7,9-13,16H,2-4,8,14-15,17H2,1H3,(H,27,31)(H,28,32).

What are the key properties of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).