4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C14H17F3N4O2S2 — CID 47841743

IUPAC4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)Nc2nnc(CC(C)C)s2)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2S2/c1-7(2)4-10-20-21-12(25-10)19-9(22)5-13(23,14(15,16)17)11-18-8(3)6-24-11/h6-7,23H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyXZKBFMOEVUZURR-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.28
Rot. Bonds6

About 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide

4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 47841743) has the molecular formula C14H17F3N4O2S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID47841743
Molecular FormulaC14H17F3N4O2S2
Molecular Weight394.44 g/mol
Exact Mass394.07
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)Nc2nnc(CC(C)C)s2)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2S2/c1-7(2)4-10-20-21-12(25-10)19-9(22)5-13(23,14(15,16)17)11-18-8(3)6-24-11/h6-7,23H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyXZKBFMOEVUZURR-UHFFFAOYSA-N
XLogP3.28
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,4,4-trifluoro-3-hydroxy-N-(2-hydroxy-4-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47840722
3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119221645
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 95148779
3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylbutanamide
CID 110024955
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 95761924
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 47802762
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
1-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176829
4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119171134

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 47841743) is 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc(C(O)(CC(=O)Nc2nnc(CC(C)C)s2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is XZKBFMOEVUZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S2/c1-7(2)4-10-20-21-12(25-10)19-9(22)5-13(23,14(15,16)17)11-18-8(3)6-24-11/h6-7,23H,4-5H2,1-3H3,(H,19,21,22).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 394.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 47841743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).