N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide

C20H25F3N2O3S2 — CID 59662687

IUPACN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESCc1nc(NC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C20H25F3N2O3S2/c1-11(2)15(17(26)25-18-24-12(3)16(29-18)19(4,5)6)30(27,28)14-9-7-13(8-10-14)20(21,22)23/h7-11,15H,1-6H3,(H,24,25,26)
InChIKeyVPGJZLQWDOWAHT-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.20
Rot. Bonds5

About N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide

N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide (PubChem CID 59662687) has the molecular formula C20H25F3N2O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide
PubChem CID59662687
Molecular FormulaC20H25F3N2O3S2
Molecular Weight462.56 g/mol
Exact Mass462.13
IUPAC NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESCc1nc(NC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C
InChIInChI=1S/C20H25F3N2O3S2/c1-11(2)15(17(26)25-18-24-12(3)16(29-18)19(4,5)6)30(27,28)14-9-7-13(8-10-14)20(21,22)23/h7-11,15H,1-6H3,(H,24,25,26)
InChIKeyVPGJZLQWDOWAHT-UHFFFAOYSA-N
XLogP5.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide?
The IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide (CID 59662687) is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide is Cc1nc(NC(=O)C(C(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)sc1C(C)(C)C.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide?
The InChIKey is VPGJZLQWDOWAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S2/c1-11(2)15(17(26)25-18-24-12(3)16(29-18)19(4,5)6)30(27,28)14-9-7-13(8-10-14)20(21,22)23/h7-11,15H,1-6H3,(H,24,25,26).
What are the key properties of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide?
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide has a molecular weight of 462.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanamide is sourced from PubChem (CID 59662687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).