prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate

C28H32N4O8S2 — CID 140587736

About prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate

prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate (PubChem CID 140587736) has the molecular formula C28H32N4O8S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
• PubChem CID: 140587736
• Molecular Formula: C28H32N4O8S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.17
• IUPAC Name: prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
• SMILES: C=CCOC(=O)NS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
• InChI: InChI=1S/C28H32N4O8S2/c1-5-14-40-28(35)31-42(36,37)30-26(33)22-18-41-25(29-22)17-32(13-9-12-20-10-7-6-8-11-20)27(34)21-15-23(38-3)19(2)24(16-21)39-4/h5-8,10-11,15-16,18H,1,9,12-14,17H2,2-4H3,(H,30,33)(H,31,35)
• InChIKey: XAJFJDPDXHNDPB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate?

The IUPAC name of prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate (CID 140587736) is prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate is C=CCOC(=O)NS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1.

What is the InChIKey of prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate?

The InChIKey is XAJFJDPDXHNDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8S2/c1-5-14-40-28(35)31-42(36,37)30-26(33)22-18-41-25(29-22)17-32(13-9-12-20-10-7-6-8-11-20)27(34)21-15-23(38-3)19(2)24(16-21)39-4/h5-8,10-11,15-16,18H,1,9,12-14,17H2,2-4H3,(H,30,33)(H,31,35).

What are the key properties of prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate?

prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate is sourced from PubChem (CID 140587736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).