2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide

C20H20FN3O3S2 — CID 16944531

IUPAC2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H20FN3O3S2/c1-14-18(19(25)22-13-5-8-15-6-3-2-4-7-15)28-20(23-14)24-29(26,27)17-11-9-16(21)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyLLXYSNPJAXPUKS-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.75
Rot. Bonds8

About 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 16944531) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID16944531
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H20FN3O3S2/c1-14-18(19(25)22-13-5-8-15-6-3-2-4-7-15)28-20(23-14)24-29(26,27)17-11-9-16(21)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyLLXYSNPJAXPUKS-UHFFFAOYSA-N
XLogP3.75
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide (CID 16944531) is 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide is Cc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LLXYSNPJAXPUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-14-18(19(25)22-13-5-8-15-6-3-2-4-7-15)28-20(23-14)24-29(26,27)17-11-9-16(21)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-phenylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16944531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).