2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

C17H19F3N4O5S — CID 156548931

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C17H19F3N4O5S/c1-11-3-4-12(17(18,19)20)9-13(11)21-16-22-14(10-29-16)15(25)23-30(26,27)24-5-2-7-28-8-6-24/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,23,25)
InChIKeyAXBUEIBPZRUIGE-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (PubChem CID 156548931) has the molecular formula C17H19F3N4O5S and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
PubChem CID156548931
Molecular FormulaC17H19F3N4O5S
Molecular Weight448.42 g/mol
Exact Mass448.10
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C17H19F3N4O5S/c1-11-3-4-12(17(18,19)20)9-13(11)21-16-22-14(10-29-16)15(25)23-30(26,27)24-5-2-7-28-8-6-24/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,23,25)
InChIKeyAXBUEIBPZRUIGE-UHFFFAOYSA-N
XLogP2.44
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (CID 156548931) is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The InChIKey is AXBUEIBPZRUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O5S/c1-11-3-4-12(17(18,19)20)9-13(11)21-16-22-14(10-29-16)15(25)23-30(26,27)24-5-2-7-28-8-6-24/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,23,25).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156548931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).