N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide

C21H27N3O4S — CID 56581097

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide (PubChem CID 56581097) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
• PubChem CID: 56581097
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
• SMILES: Cc1ccccc1-n1c(C)cc(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c1C
• InChI: InChI=1S/C21H27N3O4S/c1-14-7-5-6-8-19(14)24-15(2)13-18(17(24)4)20(25)22-16(3)21(26)23-9-11-29(27,28)12-10-23/h5-8,13,16H,9-12H2,1-4H3,(H,22,25)
• InChIKey: JWOJBQKZFBARES-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 88.48 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	417.53
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?

The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide (CID 56581097) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?

The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide is Cc1ccccc1-n1c(C)cc(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c1C.

What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?

The InChIKey is JWOJBQKZFBARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14-7-5-6-8-19(14)24-15(2)13-18(17(24)4)20(25)22-16(3)21(26)23-9-11-29(27,28)12-10-23/h5-8,13,16H,9-12H2,1-4H3,(H,22,25).

What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 56581097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).