2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine

C23H26F3N3O4S — CID 162621898

IUPAC2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
SMILESCOc1ccc(CCNCC(F)(F)F)cc1OC.Cc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C12H16F3NO2.C11H10N2O2S/c1-17-10-4-3-9(7-11(10)18-2)5-6-16-8-12(13,14)15;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h3-4,7,16H,5-6,8H2,1-2H3;2-5H,1H3,(H2,12,13)(H,14,15)
InChIKeyQLYSAEGBXPNFBQ-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.80
Rot. Bonds8

About 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine

2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 162621898) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID162621898
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
SMILESCOc1ccc(CCNCC(F)(F)F)cc1OC.Cc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C12H16F3NO2.C11H10N2O2S/c1-17-10-4-3-9(7-11(10)18-2)5-6-16-8-12(13,14)15;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h3-4,7,16H,5-6,8H2,1-2H3;2-5H,1H3,(H2,12,13)(H,14,15)
InChIKeyQLYSAEGBXPNFBQ-UHFFFAOYSA-N
XLogP4.80
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.80
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

2-[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 8894308
2-amino-5-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 177377307
2-Azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 168719747
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87317434
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87317503
2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 87317538
2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 87317698
2-amino-N-(cyclopropylmethyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 87318186
N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 143722606
N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 162622180
methyl (2E)-2-{[3-(3,4-dimethoxyphenyl)propanoyl]imino}-5-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
CID 71829441
2-Amino-5-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510003

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine (CID 162621898) is 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine is COc1ccc(CCNCC(F)(F)F)cc1OC.Cc1cccc(-c2sc(N)nc2C(=O)O)c1.
What is the InChIKey of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is QLYSAEGBXPNFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2.C11H10N2O2S/c1-17-10-4-3-9(7-11(10)18-2)5-6-16-8-12(13,14)15;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h3-4,7,16H,5-6,8H2,1-2H3;2-5H,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine?
2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 497.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 162621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).