N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C16H18F3N3O2S — CID 78164775

IUPACN-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCC(N)c1ncc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C16H18F3N3O2S/c1-8(20)16-21-7-12(25-16)9-2-4-10(5-3-9)13(23)11(6-17)22-15(24)14(18)19/h2-5,7-8,11,13-14,23H,6,20H2,1H3,(H,22,24)
InChIKeyLBAAYRIYJRTQTF-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.58
Rot. Bonds7

About N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 78164775) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID78164775
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCC(N)c1ncc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1
InChIInChI=1S/C16H18F3N3O2S/c1-8(20)16-21-7-12(25-16)9-2-4-10(5-3-9)13(23)11(6-17)22-15(24)14(18)19/h2-5,7-8,11,13-14,23H,6,20H2,1H3,(H,22,24)
InChIKeyLBAAYRIYJRTQTF-UHFFFAOYSA-N
XLogP2.58
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 78164775) is N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is CC(N)c1ncc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)s1.
What is the InChIKey of N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is LBAAYRIYJRTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-8(20)16-21-7-12(25-16)9-2-4-10(5-3-9)13(23)11(6-17)22-15(24)14(18)19/h2-5,7-8,11,13-14,23H,6,20H2,1H3,(H,22,24).
What are the key properties of N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 373.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 78164775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).