N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide

C22H19F4N3O5S — CID 118508287

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C(=O)N[C@@H](CO)C(N)=O)c(F)c2)ns1
InChIInChI=1S/C22H19F4N3O5S/c1-11(33-13-3-5-14(6-4-13)34-22(24,25)26)19-9-17(29-35-19)12-2-7-15(16(23)8-12)21(32)28-18(10-30)20(27)31/h2-9,11,18,30H,10H2,1H3,(H2,27,31)(H,28,32)/t11?,18-/m0/s1
InChIKeyVMABZZDDTUHKKW-MCEAHNFKSA-N
MW513.47 g/mol
LogP3.56
Rot. Bonds9

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide (PubChem CID 118508287) has the molecular formula C22H19F4N3O5S and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
PubChem CID118508287
Molecular FormulaC22H19F4N3O5S
Molecular Weight513.47 g/mol
Exact Mass513.10
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C(=O)N[C@@H](CO)C(N)=O)c(F)c2)ns1
InChIInChI=1S/C22H19F4N3O5S/c1-11(33-13-3-5-14(6-4-13)34-22(24,25)26)19-9-17(29-35-19)12-2-7-15(16(23)8-12)21(32)28-18(10-30)20(27)31/h2-9,11,18,30H,10H2,1H3,(H2,27,31)(H,28,32)/t11?,18-/m0/s1
InChIKeyVMABZZDDTUHKKW-MCEAHNFKSA-N
XLogP3.56
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde;3-hydroxy-2-(methylamino)propanamide
CID 144956624
2-[[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]amino]-3-hydroxypropanoic acid
CID 118508231
2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde
CID 144956625
tert-butyl 4-[5-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoate
CID 118508149
4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
CID 118508262
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzamide
CID 56959559
(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118508313
cyclopropyl-[5-[(1R)-1-[3-[3-fluoro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,2-thiazol-5-yl]ethoxy]-2-pyridinyl]methanone
CID 118508295
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[(3-fluorophenyl)methoxy]benzamide
CID 10450512
6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
4-[4-[1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,3-oxazol-2-yl]-2-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 129267648
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide (CID 118508287) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide is CC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C(=O)N[C@@H](CO)C(N)=O)c(F)c2)ns1.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide?
The InChIKey is VMABZZDDTUHKKW-MCEAHNFKSA-N. The full InChI is InChI=1S/C22H19F4N3O5S/c1-11(33-13-3-5-14(6-4-13)34-22(24,25)26)19-9-17(29-35-19)12-2-7-15(16(23)8-12)21(32)28-18(10-30)20(27)31/h2-9,11,18,30H,10H2,1H3,(H2,27,31)(H,28,32)/t11?,18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide has a molecular weight of 513.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide is sourced from PubChem (CID 118508287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).