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

C22H26N4O12S — CID 90688922

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESCOC(CNC(O)(O)C(O)(O)c1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O)c1ccccc1
InChIInChI=1S/C22H26N4O12S/c1-38-10(9-5-3-2-4-6-9)7-24-22(36,37)21(34,35)12-14(27)16(29)13(17(30)15(12)28)26-18(31)20(32,33)11-8-39-19(23)25-11/h2-6,8,10,24,27-30,32-37H,7H2,1H3,(H2,23,25)(H,26,31)
InChIKeyGAQNSPCMEIXWGJ-UHFFFAOYSA-N
MW570.53 g/mol
LogP-1.92
Rot. Bonds10

About 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (PubChem CID 90688922) has the molecular formula C22H26N4O12S and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
PubChem CID90688922
Molecular FormulaC22H26N4O12S
Molecular Weight570.53 g/mol
Exact Mass570.13
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESCOC(CNC(O)(O)C(O)(O)c1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O)c1ccccc1
InChIInChI=1S/C22H26N4O12S/c1-38-10(9-5-3-2-4-6-9)7-24-22(36,37)21(34,35)12-14(27)16(29)13(17(30)15(12)28)26-18(31)20(32,33)11-8-39-19(23)25-11/h2-6,8,10,24,27-30,32-37H,7H2,1H3,(H2,23,25)(H,26,31)
InChIKeyGAQNSPCMEIXWGJ-UHFFFAOYSA-N
XLogP-1.92
TPSA291.57 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 5-1.92
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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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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-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (CID 90688922) is 2-(2-amino-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is COC(CNC(O)(O)C(O)(O)c1c(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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The InChIKey is GAQNSPCMEIXWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O12S/c1-38-10(9-5-3-2-4-6-9)7-24-22(36,37)21(34,35)12-14(27)16(29)13(17(30)15(12)28)26-18(31)20(32,33)11-8-39-19(23)25-11/h2-6,8,10,24,27-30,32-37H,7H2,1H3,(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-[1,1,2,2-tetrahydroxy-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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide has a molecular weight of 570.53 g/mol, XLogP of -1.92, 10 rotatable bonds, 13 hydrogen bond donors, and 16 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-[1,1,2,2-tetrahydroxy-2-[(2-methoxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 90688922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).