(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C22H25N3O3S — CID 97491136

About (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97491136) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 97491136
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C2=NO[C@@]3(CCCN(C(=O)c4sccc4C)C3)C2)cc1
• InChI: InChI=1S/C22H25N3O3S/c1-15-4-6-17(7-5-15)13-23-20(26)18-12-22(28-24-18)9-3-10-25(14-22)21(27)19-16(2)8-11-29-19/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,23,26)/t22-/m0/s1
• InChIKey: VCHDCJAWLCIUOX-QFIPXVFZSA-N
• XLogP: 3.43
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97491136) is (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1ccc(CNC(=O)C2=NO[C@@]3(CCCN(C(=O)c4sccc4C)C3)C2)cc1.

What is the InChIKey of (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is VCHDCJAWLCIUOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-4-6-17(7-5-15)13-23-20(26)18-12-22(28-24-18)9-3-10-25(14-22)21(27)19-16(2)8-11-29-19/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,23,26)/t22-/m0/s1.

What are the key properties of (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97491136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).