N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

C30H39N5O3S — CID 58994347

About N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58994347) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 58994347
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2ccc(C(CC)(CC)N3CCS(=O)(=O)CC3)cc2C2=CCC3(CCCC3)CC2)[nH]1
• InChI: InChI=1S/C30H39N5O3S/c1-4-30(5-2,35-16-18-39(37,38)19-17-35)23-8-9-25(33-28(36)27-32-21-26(31-3)34-27)24(20-23)22-10-14-29(15-11-22)12-6-7-13-29/h8-10,20-21H,4-7,11-19H2,1-2H3,(H,32,34)(H,33,36)
• InChIKey: GJXKDBDZOITKFI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 99.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58994347) is N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C(CC)(CC)N3CCS(=O)(=O)CC3)cc2C2=CCC3(CCCC3)CC2)[nH]1.

What is the InChIKey of N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is GJXKDBDZOITKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-4-30(5-2,35-16-18-39(37,38)19-17-35)23-8-9-25(33-28(36)27-32-21-26(31-3)34-27)24(20-23)22-10-14-29(15-11-22)12-6-7-13-29/h8-10,20-21H,4-7,11-19H2,1-2H3,(H,32,34)(H,33,36).

What are the key properties of N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).