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

C14H14Cl2FN3O2S — CID 58631130

IUPACN-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNc1ncc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C14H14Cl2FN3O2S/c15-12(16)13(22)20-9(5-17)11(21)8-3-1-7(2-4-8)10-6-19-14(18)23-10/h1-4,6,9,11-12,21H,5H2,(H2,18,19)(H,20,22)/t9-,11-/m1/s1
InChIKeyXPTKUVUQJWKKBZ-MWLCHTKSSA-N
MW378.26 g/mol
LogP2.68
Rot. Bonds6

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

N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 58631130) has the molecular formula C14H14Cl2FN3O2S and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID58631130
Molecular FormulaC14H14Cl2FN3O2S
Molecular Weight378.26 g/mol
Exact Mass377.02
IUPAC NameN-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNc1ncc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1
InChIInChI=1S/C14H14Cl2FN3O2S/c15-12(16)13(22)20-9(5-17)11(21)8-3-1-7(2-4-8)10-6-19-14(18)23-10/h1-4,6,9,11-12,21H,5H2,(H2,18,19)(H,20,22)/t9-,11-/m1/s1
InChIKeyXPTKUVUQJWKKBZ-MWLCHTKSSA-N
XLogP2.68
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 58631130) is N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is Nc1ncc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.
What is the InChIKey of N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is XPTKUVUQJWKKBZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O2S/c15-12(16)13(22)20-9(5-17)11(21)8-3-1-7(2-4-8)10-6-19-14(18)23-10/h1-4,6,9,11-12,21H,5H2,(H2,18,19)(H,20,22)/t9-,11-/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[(1R,2S)-1-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 378.26 g/mol, XLogP of 2.68, 6 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-amino-1,3-thiazol-5-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 58631130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).