2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C28H30F6N4O7S — CID 87146739

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)N3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3S.2C2HF3O2/c25-24-28-19(15-32-24)13-23(30)27-17-8-6-16(7-9-17)12-18-10-11-21(26-18)22(29)14-31-20-4-2-1-3-5-20;2*3-2(4,5)1(6)7/h1-9,15,18,21-22,26,29H,10-14H2,(H2,25,28)(H,27,30);2*(H,6,7)/t18-,21+,22+;;/m0../s1
InChIKeyLTEOLAWMRVIVFK-ZWOTYEBKSA-N
MW680.62 g/mol
LogP4.28
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87146739) has the molecular formula C28H30F6N4O7S and a molecular weight of 680.62 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87146739
Molecular FormulaC28H30F6N4O7S
Molecular Weight680.62 g/mol
Exact Mass680.17
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)N3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3S.2C2HF3O2/c25-24-28-19(15-32-24)13-23(30)27-17-8-6-16(7-9-17)12-18-10-11-21(26-18)22(29)14-31-20-4-2-1-3-5-20;2*3-2(4,5)1(6)7/h1-9,15,18,21-22,26,29H,10-14H2,(H2,25,28)(H,27,30);2*(H,6,7)/t18-,21+,22+;;/m0../s1
InChIKeyLTEOLAWMRVIVFK-ZWOTYEBKSA-N
XLogP4.28
TPSA184.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.62
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
CID 76637895
(2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid
CID 88995336
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetamide
CID 62798897
6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione
CID 91199768
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 172970238
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 62797826
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(3-methylbutyl)phenyl]acetamide
CID 167218752
2-(2-amino-1,3-thiazol-4-yl)-N-(4-iodophenyl)acetamide
CID 12686359
2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 57386357

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87146739) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)N3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LTEOLAWMRVIVFK-ZWOTYEBKSA-N. The full InChI is InChI=1S/C24H28N4O3S.2C2HF3O2/c25-24-28-19(15-32-24)13-23(30)27-17-8-6-16(7-9-17)12-18-10-11-21(26-18)22(29)14-31-20-4-2-1-3-5-20;2*3-2(4,5)1(6)7/h1-9,15,18,21-22,26,29H,10-14H2,(H2,25,28)(H,27,30);2*(H,6,7)/t18-,21+,22+;;/m0../s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 680.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87146739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).