2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid

C23H25N3O5S — CID 59735907

IUPAC2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Oc1cc(NCCOCc2ccccc2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C23H25N3O5S/c1-15(2)31-19-11-17(21(27)26-23-25-13-20(32-23)22(28)29)10-18(12-19)24-8-9-30-14-16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9,14H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyXGXIIYGEMIAFAL-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.51
Rot. Bonds11

About 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 59735907) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID59735907
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Oc1cc(NCCOCc2ccccc2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C23H25N3O5S/c1-15(2)31-19-11-17(21(27)26-23-25-13-20(32-23)22(28)29)10-18(12-19)24-8-9-30-14-16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9,14H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyXGXIIYGEMIAFAL-UHFFFAOYSA-N
XLogP4.51
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.51
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

N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
CID 159597732
2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid
CID 89269599
ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 87419506
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 3685021
N-(5-benzyl-1,3-thiazol-2-yl)-3,5-dimethoxybenzamide
CID 52896563
N-[3-(2-phenoxyethoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142503
1-[4-(2-phenylmethoxyethylamino)phenyl]ethanol
CID 54054142
N-(5-benzyl-1,3-thiazol-2-yl)-3-chloro-5-methoxy-4-propan-2-yloxybenzamide
CID 16550274
methyl 2-[(4-phenoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 39725172
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
N-[5-(hydroperoxymethyl)-1,3-thiazol-2-yl]-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzamide
CID 87419524
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 59735907) is 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid is CC(C)Oc1cc(NCCOCc2ccccc2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.
What is the InChIKey of 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XGXIIYGEMIAFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15(2)31-19-11-17(21(27)26-23-25-13-20(32-23)22(28)29)10-18(12-19)24-8-9-30-14-16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9,14H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59735907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).