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

C16H18F3N3O2S — CID 71737514

IUPACN-[(1R,2S)-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@@H](O)[C@@H](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)/t8?,11-,13-/m1/s1
InChIKeyLBAAYRIYJRTQTF-AGBJPPAESA-N
MW373.40 g/mol
LogP2.58
Rot. Bonds7

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

N-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 71737514) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID71737514
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[(1R,2S)-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@@H](O)[C@@H](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)/t8?,11-,13-/m1/s1
InChIKeyLBAAYRIYJRTQTF-AGBJPPAESA-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-[(1R,2S)-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-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 71737514) is N-[(1R,2S)-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-[(1R,2S)-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-[(1R,2S)-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@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)s1.
What is the InChIKey of N-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is LBAAYRIYJRTQTF-AGBJPPAESA-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)/t8?,11-,13-/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-[2-(1-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[(1R,2S)-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-[(1R,2S)-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 71737514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).