N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C24H26N4O3S3 — CID 58720255

IUPACN-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOOSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC3=NCCS3)cc2)cc1
InChIInChI=1S/C24H26N4O3S3/c1-16(29)26-24-28-21(22(33-24)15-18-5-10-20(11-6-18)34-31-30-2)12-7-17-3-8-19(9-4-17)27-23-25-13-14-32-23/h3-6,8-11H,7,12-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyUBWPJAGVZVFZKI-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.58
Rot. Bonds10

About N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58720255) has the molecular formula C24H26N4O3S3 and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID58720255
Molecular FormulaC24H26N4O3S3
Molecular Weight514.70 g/mol
Exact Mass514.12
IUPAC NameN-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOOSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC3=NCCS3)cc2)cc1
InChIInChI=1S/C24H26N4O3S3/c1-16(29)26-24-28-21(22(33-24)15-18-5-10-20(11-6-18)34-31-30-2)12-7-17-3-8-19(9-4-17)27-23-25-13-14-32-23/h3-6,8-11H,7,12-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyUBWPJAGVZVFZKI-UHFFFAOYSA-N
XLogP5.58
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87984770
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
N-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine bromide
CID 21179407

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 58720255) is N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is COOSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC3=NCCS3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UBWPJAGVZVFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S3/c1-16(29)26-24-28-21(22(33-24)15-18-5-10-20(11-6-18)34-31-30-2)12-7-17-3-8-19(9-4-17)27-23-25-13-14-32-23/h3-6,8-11H,7,12-15H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 514.70 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58720255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).