N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C21H23F3N4O2S — CID 42937424

IUPACN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S/c1-19(2,3)14-7-5-13(6-8-14)15-12-31-18(26-15)27-16(29)11-20(30,21(22,23)24)17-25-9-10-28(17)4/h5-10,12,30H,11H2,1-4H3,(H,26,27,29)
InChIKeyLWENSWANWKEAAE-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.62
Rot. Bonds5

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 42937424) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID42937424
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S/c1-19(2,3)14-7-5-13(6-8-14)15-12-31-18(26-15)27-16(29)11-20(30,21(22,23)24)17-25-9-10-28(17)4/h5-10,12,30H,11H2,1-4H3,(H,26,27,29)
InChIKeyLWENSWANWKEAAE-UHFFFAOYSA-N
XLogP4.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 42937424) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is Cn1ccnc1C(O)(CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1)C(F)(F)F.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is LWENSWANWKEAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-19(2,3)14-7-5-13(6-8-14)15-12-31-18(26-15)27-16(29)11-20(30,21(22,23)24)17-25-9-10-28(17)4/h5-10,12,30H,11H2,1-4H3,(H,26,27,29).
What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 452.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 42937424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).