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

C25H32N4O3S — CID 123604327

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESNc1nc(CC(=O)Nc2ccc(CCN(CCCCO)CC(O)c3ccccc3)cc2)cs1
InChIInChI=1S/C25H32N4O3S/c26-25-28-22(18-33-25)16-24(32)27-21-10-8-19(9-11-21)12-14-29(13-4-5-15-30)17-23(31)20-6-2-1-3-7-20/h1-3,6-11,18,23,30-31H,4-5,12-17H2,(H2,26,28)(H,27,32)
InChIKeyIGDXMEBSFGUPGD-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.26
Rot. Bonds13

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (PubChem CID 123604327) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
PubChem CID123604327
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESNc1nc(CC(=O)Nc2ccc(CCN(CCCCO)CC(O)c3ccccc3)cc2)cs1
InChIInChI=1S/C25H32N4O3S/c26-25-28-22(18-33-25)16-24(32)27-21-10-8-19(9-11-21)12-14-29(13-4-5-15-30)17-23(31)20-6-2-1-3-7-20/h1-3,6-11,18,23,30-31H,4-5,12-17H2,(H2,26,28)(H,27,32)
InChIKeyIGDXMEBSFGUPGD-UHFFFAOYSA-N
XLogP3.26
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[acetyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 175404239
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 125292950
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-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213889
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-[(1R)-1-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
CID 174516938
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-5-deuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4,5-trideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide;methane
CID 159058119
[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
CID 172970232
2-(2-amino-1,3-thiazol-4-yl)-N-[2,3,5,6-tetradeuterio-4-[(5S)-1,1,4,4-tetradeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213925
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-pent-4-enylcarbamic acid
CID 167005217

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (CID 123604327) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is Nc1nc(CC(=O)Nc2ccc(CCN(CCCCO)CC(O)c3ccccc3)cc2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The InChIKey is IGDXMEBSFGUPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c26-25-28-22(18-33-25)16-24(32)27-21-10-8-19(9-11-21)12-14-29(13-4-5-15-30)17-23(31)20-6-2-1-3-7-20/h1-3,6-11,18,23,30-31H,4-5,12-17H2,(H2,26,28)(H,27,32).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide has a molecular weight of 468.62 g/mol, XLogP of 3.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 123604327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).