2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide

C22H23N5O2S — CID 20687273

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILES[C-]#[N+]c1cccc(C(O)CNCCc2ccc(NC(=O)Cc3csc(N)n3)cc2)c1
InChIInChI=1S/C22H23N5O2S/c1-24-18-4-2-3-16(11-18)20(28)13-25-10-9-15-5-7-17(8-6-15)26-21(29)12-19-14-30-22(23)27-19/h2-8,11,14,20,25,28H,9-10,12-13H2,(H2,23,27)(H,26,29)
InChIKeyFWYFBOUNNXHVCS-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.32
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide (PubChem CID 20687273) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide
PubChem CID20687273
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILES[C-]#[N+]c1cccc(C(O)CNCCc2ccc(NC(=O)Cc3csc(N)n3)cc2)c1
InChIInChI=1S/C22H23N5O2S/c1-24-18-4-2-3-16(11-18)20(28)13-25-10-9-15-5-7-17(8-6-15)26-21(29)12-19-14-30-22(23)27-19/h2-8,11,14,20,25,28H,9-10,12-13H2,(H2,23,27)(H,26,29)
InChIKeyFWYFBOUNNXHVCS-UHFFFAOYSA-N
XLogP3.32
TPSA104.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[4-[2-[[(2R)-2-(3-cyanophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]acetamide
CID 10295740
2-(2-amino-1,3-thiazol-4-yl)-N-[3-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123534088
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
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
CID 172970232
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-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate
CID 155169331
2-amino-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 18319720

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide (CID 20687273) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide is [C-]#[N+]c1cccc(C(O)CNCCc2ccc(NC(=O)Cc3csc(N)n3)cc2)c1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is FWYFBOUNNXHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-24-18-4-2-3-16(11-18)20(28)13-25-10-9-15-5-7-17(8-6-15)26-21(29)12-19-14-30-22(23)27-19/h2-8,11,14,20,25,28H,9-10,12-13H2,(H2,23,27)(H,26,29).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.32, 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-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 20687273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).