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

C22H21F2N5O4S — CID 3188883

IUPAC4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C22H21F2N5O4S/c1-33-11-10-27-21(31)18(12-6-8-13(23)9-7-12)29(15-5-3-2-4-14(15)24)22(32)19-16(25)17(20(26)30)28-34-19/h2-9,18H,10-11,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyHIZNINABCPJAHL-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.25
Rot. Bonds9

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

4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188883) has the molecular formula C22H21F2N5O4S and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188883
Molecular FormulaC22H21F2N5O4S
Molecular Weight489.50 g/mol
Exact Mass489.13
IUPAC Name4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C22H21F2N5O4S/c1-33-11-10-27-21(31)18(12-6-8-13(23)9-7-12)29(15-5-3-2-4-14(15)24)22(32)19-16(25)17(20(26)30)28-34-19/h2-9,18H,10-11,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyHIZNINABCPJAHL-UHFFFAOYSA-N
XLogP2.25
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188863
4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40631718
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
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-[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-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189065
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40652009
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311914
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586682

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188883) is 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F.
What is the InChIKey of 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HIZNINABCPJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4S/c1-33-11-10-27-21(31)18(12-6-8-13(23)9-7-12)29(15-5-3-2-4-14(15)24)22(32)19-16(25)17(20(26)30)28-34-19/h2-9,18H,10-11,25H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).