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

C25H30N4O6S2 — CID 70349194

IUPAC4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
SMILESCNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)cs1
InChIInChI=1S/C25H30N4O6S2/c1-17-21(34-3)13-19(14-22(17)35-4)25(31)29(12-8-11-18-9-6-5-7-10-18)15-20-16-36-24(27-20)23(30)28-37(32,33)26-2/h5-7,9-10,13-14,16,26H,8,11-12,15H2,1-4H3,(H,28,30)
InChIKeyPYBDENOWDSCDEM-UHFFFAOYSA-N
MW546.67 g/mol
LogP2.94
Rot. Bonds12

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

4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide (PubChem CID 70349194) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
PubChem CID70349194
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Name4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
SMILESCNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)cs1
InChIInChI=1S/C25H30N4O6S2/c1-17-21(34-3)13-19(14-22(17)35-4)25(31)29(12-8-11-18-9-6-5-7-10-18)15-20-16-36-24(27-20)23(30)28-37(32,33)26-2/h5-7,9-10,13-14,16,26H,8,11-12,15H2,1-4H3,(H,28,30)
InChIKeyPYBDENOWDSCDEM-UHFFFAOYSA-N
XLogP2.94
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide (CID 70349194) is 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide is CNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)cs1.
What is the InChIKey of 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide?
The InChIKey is PYBDENOWDSCDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-17-21(34-3)13-19(14-22(17)35-4)25(31)29(12-8-11-18-9-6-5-7-10-18)15-20-16-36-24(27-20)23(30)28-37(32,33)26-2/h5-7,9-10,13-14,16,26H,8,11-12,15H2,1-4H3,(H,28,30).
What are the key properties of 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide?
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70349194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).