2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide

C23H28N4O9S — CID 90830329

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNC(O)(O)Cc1ccc(NC(=O)Cc2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O9S/c1-10-16(18(30)20(32)19(31)17(10)29)14(36-2)9-25-23(34,35)8-11-3-5-12(6-4-11)26-15(28)7-13-21(33)37-22(24)27-13/h3-6,14,25,29-35H,7-9H2,1-2H3,(H2,24,27)(H,26,28)
InChIKeyDHQPCWZJCQQCBF-UHFFFAOYSA-N
MW536.56 g/mol
LogP0.90
Rot. Bonds10

About 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (PubChem CID 90830329) has the molecular formula C23H28N4O9S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
PubChem CID90830329
Molecular FormulaC23H28N4O9S
Molecular Weight536.56 g/mol
Exact Mass536.16
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNC(O)(O)Cc1ccc(NC(=O)Cc2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O9S/c1-10-16(18(30)20(32)19(31)17(10)29)14(36-2)9-25-23(34,35)8-11-3-5-12(6-4-11)26-15(28)7-13-21(33)37-22(24)27-13/h3-6,14,25,29-35H,7-9H2,1-2H3,(H2,24,27)(H,26,28)
InChIKeyDHQPCWZJCQQCBF-UHFFFAOYSA-N
XLogP0.90
TPSA230.88 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 50.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]phenyl]acetamide
CID 90905923
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]-2,2-dihydroxyacetamide
CID 90930774
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]acetamide
CID 91355362
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[2-(2,3,4,5,6-pentahydroxyphenyl)ethylamino]ethyl]phenyl]acetamide
CID 91541909
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 46192553
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-(4-methoxyphenyl)acetamide
CID 6487525
N-(4-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110483632
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
CID 90882009
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
N-[4-(2-hydrazinyl-2-oxoethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 155375566
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (CID 90830329) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is COC(CNC(O)(O)Cc1ccc(NC(=O)Cc2nc(N)sc2O)cc1)c1c(C)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is DHQPCWZJCQQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O9S/c1-10-16(18(30)20(32)19(31)17(10)29)14(36-2)9-25-23(34,35)8-11-3-5-12(6-4-11)26-15(28)7-13-21(33)37-22(24)27-13/h3-6,14,25,29-35H,7-9H2,1-2H3,(H2,24,27)(H,26,28).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 536.56 g/mol, XLogP of 0.90, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2,2-dihydroxy-2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 90830329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).