4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C22H23N5O5S — CID 40652032

IUPAC4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C22H23N5O5S/c1-32-12-11-25-21(30)18(13-7-9-15(28)10-8-13)27(14-5-3-2-4-6-14)22(31)19-16(23)17(20(24)29)26-33-19/h2-10,18,28H,11-12,23H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyBABWTMFIEKUXMY-SFHVURJKSA-N
MW469.52 g/mol
LogP1.68
Rot. Bonds9

About 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40652032) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID40652032
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C22H23N5O5S/c1-32-12-11-25-21(30)18(13-7-9-15(28)10-8-13)27(14-5-3-2-4-6-14)22(31)19-16(23)17(20(24)29)26-33-19/h2-10,18,28H,11-12,23H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyBABWTMFIEKUXMY-SFHVURJKSA-N
XLogP1.68
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-N-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188810
4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40652031
4-amino-5-N-[(1S)-2-(2-methoxyethylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587267
4-amino-5-N-[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40598890
4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40593031
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188868
4-amino-5-N-[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586766
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188866
4-amino-5-N-(2-ethylphenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188864
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188883
4-amino-5-N-[(1S)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40587182

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 40652032) is 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1.
What is the InChIKey of 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is BABWTMFIEKUXMY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-32-12-11-25-21(30)18(13-7-9-15(28)10-8-13)27(14-5-3-2-4-6-14)22(31)19-16(23)17(20(24)29)26-33-19/h2-10,18,28H,11-12,23H2,1H3,(H2,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 469.52 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).