2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride

C21H26Cl2N4O2S — CID 140665357

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1nc(CC(=O)Nc2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cs1
InChIInChI=1S/C21H24N4O2S.2ClH/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16;;/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27);2*1H/t19-;;/m1../s1
InChIKeyWSYDYHKUJOXZMK-JQDLGSOUSA-N
MW469.44 g/mol
LogP3.62
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 140665357) has the molecular formula C21H26Cl2N4O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
PubChem CID140665357
Molecular FormulaC21H26Cl2N4O2S
Molecular Weight469.44 g/mol
Exact Mass468.12
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1nc(CC(=O)Nc2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cs1
InChIInChI=1S/C21H24N4O2S.2ClH/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16;;/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27);2*1H/t19-;;/m1../s1
InChIKeyWSYDYHKUJOXZMK-JQDLGSOUSA-N
XLogP3.62
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123534088
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
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-[[(2R)-2-(3-cyanophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]acetamide
CID 10295740
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide
CID 20687273
2-(6-amino-2-pyridinyl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 18319828
2-(2-formamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 118884026
2-amino-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 18319720
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
2-(4-amino-1,3-thiazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
CID 125418925

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride (CID 140665357) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride is Cl.Cl.Nc1nc(CC(=O)Nc2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?
The InChIKey is WSYDYHKUJOXZMK-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H24N4O2S.2ClH/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16;;/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27);2*1H/t19-;;/m1../s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 469.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 140665357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).