2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide

C28H35FN4O6S2 — CID 51353409

About 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 51353409) has the molecular formula C28H35FN4O6S2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 51353409
• Molecular Formula: C28H35FN4O6S2
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.20
• IUPAC Name: 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)CCF)c(C)s2)cc(OC)c1C
• InChI: InChI=1S/C28H35FN4O6S2/c1-19-23(38-4)16-22(17-24(19)39-5)28(35)33(14-9-12-21-10-7-6-8-11-21)18-25-30-26(20(2)40-25)27(34)31-41(36,37)32(3)15-13-29/h6-8,10-11,16-17H,9,12-15,18H2,1-5H3,(H,31,34)
• InChIKey: QNTSRCKBGYOFBN-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 51353409) is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)CCF)c(C)s2)cc(OC)c1C.

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

The InChIKey is QNTSRCKBGYOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O6S2/c1-19-23(38-4)16-22(17-24(19)39-5)28(35)33(14-9-12-21-10-7-6-8-11-21)18-25-30-26(20(2)40-25)27(34)31-41(36,37)32(3)15-13-29/h6-8,10-11,16-17H,9,12-15,18H2,1-5H3,(H,31,34).

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

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 606.74 g/mol, XLogP of 3.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51353409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).