N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H30ClN5O3S — CID 91400558

About N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91400558) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• PubChem CID: 91400558
• Molecular Formula: C22H30ClN5O3S
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.18
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCN3CCOCC3)CC2)ON1
• InChI: InChI=1S/C22H30ClN5O3S/c23-18-3-1-17(2-4-18)16-25-20(29)19-15-22(31-26-19)5-8-28(9-6-22)21(32)24-7-10-27-11-13-30-14-12-27/h1-4,15,26H,5-14,16H2,(H,24,32)(H,25,29)
• InChIKey: PWAWAVRDPHOIGI-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 78.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91400558) is N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)NCCN3CCOCC3)CC2)ON1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The InChIKey is PWAWAVRDPHOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c23-18-3-1-17(2-4-18)16-25-20(29)19-15-22(31-26-19)5-8-28(9-6-22)21(32)24-7-10-27-11-13-30-14-12-27/h1-4,15,26H,5-14,16H2,(H,24,32)(H,25,29).

What are the key properties of N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 480.03 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91400558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).