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

C22H26N4O8S — CID 90712649

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O)c1ccccc1
InChIInChI=1S/C22H26N4O8S/c1-34-13(11-5-3-2-4-6-11)9-24-8-7-12-16(27)18(29)15(19(30)17(12)28)26-20(31)22(32,33)14-10-35-21(23)25-14/h2-6,10,13,24,27-30,32-33H,7-9H2,1H3,(H2,23,25)(H,26,31)
InChIKeyNDXSXYOSDIJHFD-UHFFFAOYSA-N
MW506.54 g/mol
LogP0.84
Rot. Bonds10

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

2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (PubChem CID 90712649) has the molecular formula C22H26N4O8S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
PubChem CID90712649
Molecular FormulaC22H26N4O8S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O)c1ccccc1
InChIInChI=1S/C22H26N4O8S/c1-34-13(11-5-3-2-4-6-11)9-24-8-7-12-16(27)18(29)15(19(30)17(12)28)26-20(31)22(32,33)14-10-35-21(23)25-14/h2-6,10,13,24,27-30,32-33H,7-9H2,1H3,(H2,23,25)(H,26,31)
InChIKeyNDXSXYOSDIJHFD-UHFFFAOYSA-N
XLogP0.84
TPSA210.65 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 50.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (CID 90712649) is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is COC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O)c1ccccc1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The InChIKey is NDXSXYOSDIJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8S/c1-34-13(11-5-3-2-4-6-11)9-24-8-7-12-16(27)18(29)15(19(30)17(12)28)26-20(31)22(32,33)14-10-35-21(23)25-14/h2-6,10,13,24,27-30,32-33H,7-9H2,1H3,(H2,23,25)(H,26,31).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 0.84, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 90712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).