[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate

C26H33N5O4S — CID 21404010

About [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate

[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate (PubChem CID 21404010) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate.

Molecular Properties

• Compound Name: [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate
• PubChem CID: 21404010
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate
• SMILES: C#CC(CC)(CC)N1CCC(OC(=O)Nc2ccccc2C2CCC2)N(c2nnc(OCC)s2)C1=O
• InChI: InChI=1S/C26H33N5O4S/c1-5-26(6-2,7-3)30-17-16-21(31(25(30)33)22-28-29-24(36-22)34-8-4)35-23(32)27-20-15-10-9-14-19(20)18-12-11-13-18/h1,9-10,14-15,18,21H,6-8,11-13,16-17H2,2-4H3,(H,27,32)
• InChIKey: FXMVSZFFIFZFDU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate?

The IUPAC name of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate (CID 21404010) is [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate.

What is the SMILES notation for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate?

The canonical SMILES for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate is C#CC(CC)(CC)N1CCC(OC(=O)Nc2ccccc2C2CCC2)N(c2nnc(OCC)s2)C1=O.

What is the InChIKey of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate?

The InChIKey is FXMVSZFFIFZFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-5-26(6-2,7-3)30-17-16-21(31(25(30)33)22-28-29-24(36-22)34-8-4)35-23(32)27-20-15-10-9-14-19(20)18-12-11-13-18/h1,9-10,14-15,18,21H,6-8,11-13,16-17H2,2-4H3,(H,27,32).

What are the key properties of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate?

[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate has a molecular weight of 511.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate is sourced from PubChem (CID 21404010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).