2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide

C14H22FN3O3S — CID 22452517

IUPAC2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide
SMILESCC(F)(CCC(CC(O)CCc1cscn1)C(N)=O)C(N)=O
InChIInChI=1S/C14H22FN3O3S/c1-14(15,13(17)21)5-4-9(12(16)20)6-11(19)3-2-10-7-22-8-18-10/h7-9,11,19H,2-6H2,1H3,(H2,16,20)(H2,17,21)
InChIKeyHEVNUKKLFSRHOP-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.92
Rot. Bonds10

About 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide

2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide (PubChem CID 22452517) has the molecular formula C14H22FN3O3S and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide.

Molecular Properties

Compound Name2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide
PubChem CID22452517
Molecular FormulaC14H22FN3O3S
Molecular Weight331.41 g/mol
Exact Mass331.14
IUPAC Name2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide
SMILESCC(F)(CCC(CC(O)CCc1cscn1)C(N)=O)C(N)=O
InChIInChI=1S/C14H22FN3O3S/c1-14(15,13(17)21)5-4-9(12(16)20)6-11(19)3-2-10-7-22-8-18-10/h7-9,11,19H,2-6H2,1H3,(H2,16,20)(H2,17,21)
InChIKeyHEVNUKKLFSRHOP-UHFFFAOYSA-N
XLogP0.92
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide?
The IUPAC name of 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide (CID 22452517) is 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide.
What is the SMILES notation for 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide?
The canonical SMILES for 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide is CC(F)(CCC(CC(O)CCc1cscn1)C(N)=O)C(N)=O.
What is the InChIKey of 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide?
The InChIKey is HEVNUKKLFSRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3S/c1-14(15,13(17)21)5-4-9(12(16)20)6-11(19)3-2-10-7-22-8-18-10/h7-9,11,19H,2-6H2,1H3,(H2,16,20)(H2,17,21).
What are the key properties of 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide?
2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide has a molecular weight of 331.41 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-hydroxy-4-(1,3-thiazol-4-yl)butyl]-2-methylhexanediamide is sourced from PubChem (CID 22452517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).