2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride

C21H24ClN5O3S — CID 175678791

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride
SMILESCl.Nc1nc(CC(=O)N(N=O)c2ccc(CCNCC(O)c3ccccc3)cc2)cs1
InChIInChI=1S/C21H23N5O3S.ClH/c22-21-24-17(14-30-21)12-20(28)26(25-29)18-8-6-15(7-9-18)10-11-23-13-19(27)16-4-2-1-3-5-16;/h1-9,14,19,23,27H,10-13H2,(H2,22,24);1H
InChIKeyZFFZJHJNUVXSSA-UHFFFAOYSA-N
MW461.98 g/mol
LogP3.27
Rot. Bonds10

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride (PubChem CID 175678791) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride
PubChem CID175678791
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride
SMILESCl.Nc1nc(CC(=O)N(N=O)c2ccc(CCNCC(O)c3ccccc3)cc2)cs1
InChIInChI=1S/C21H23N5O3S.ClH/c22-21-24-17(14-30-21)12-20(28)26(25-29)18-8-6-15(7-9-18)10-11-23-13-19(27)16-4-2-1-3-5-16;/h1-9,14,19,23,27H,10-13H2,(H2,22,24);1H
InChIKeyZFFZJHJNUVXSSA-UHFFFAOYSA-N
XLogP3.27
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[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-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-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-methylpropanamide
CID 18319742
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-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845
2-(6-amino-2-pyridinyl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 18319828
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
2-(2-formamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 118884026
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride (CID 175678791) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride is Cl.Nc1nc(CC(=O)N(N=O)c2ccc(CCNCC(O)c3ccccc3)cc2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride?
The InChIKey is ZFFZJHJNUVXSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S.ClH/c22-21-24-17(14-30-21)12-20(28)26(25-29)18-8-6-15(7-9-18)10-11-23-13-19(27)16-4-2-1-3-5-16;/h1-9,14,19,23,27H,10-13H2,(H2,22,24);1H.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride has a molecular weight of 461.98 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride is sourced from PubChem (CID 175678791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).