2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine

C41H62F3N3O4S — CID 162107031

IUPAC2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCc1ccc(OC)c(OC)c1)CC(F)(F)F.CCCCCCCCCc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C22H36F3NO2.C19H26N2O2S/c1-4-5-6-7-8-9-10-11-15-26(18-22(23,24)25)16-14-19-12-13-20(27-2)21(17-19)28-3;1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)17-16(18(22)23)21-19(20)24-17/h12-13,17H,4-11,14-16,18H2,1-3H3;9,11-13H,2-8,10H2,1H3,(H2,20,21)(H,22,23)
InChIKeyZFQJIPWBRBAASJ-UHFFFAOYSA-N
MW750.03 g/mol
LogP11.63
Rot. Bonds25

About 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine

2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine (PubChem CID 162107031) has the molecular formula C41H62F3N3O4S and a molecular weight of 750.03 g/mol. Its IUPAC name is 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine.

Molecular Properties

Compound Name2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine
PubChem CID162107031
Molecular FormulaC41H62F3N3O4S
Molecular Weight750.03 g/mol
Exact Mass749.44
IUPAC Name2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCc1ccc(OC)c(OC)c1)CC(F)(F)F.CCCCCCCCCc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C22H36F3NO2.C19H26N2O2S/c1-4-5-6-7-8-9-10-11-15-26(18-22(23,24)25)16-14-19-12-13-20(27-2)21(17-19)28-3;1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)17-16(18(22)23)21-19(20)24-17/h12-13,17H,4-11,14-16,18H2,1-3H3;9,11-13H,2-8,10H2,1H3,(H2,20,21)(H,22,23)
InChIKeyZFQJIPWBRBAASJ-UHFFFAOYSA-N
XLogP11.63
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.03
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine?
The IUPAC name of 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine (CID 162107031) is 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine.
What is the SMILES notation for 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine?
The canonical SMILES for 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine is CCCCCCCCCCN(CCc1ccc(OC)c(OC)c1)CC(F)(F)F.CCCCCCCCCc1cccc(-c2sc(N)nc2C(=O)O)c1.
What is the InChIKey of 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine?
The InChIKey is ZFQJIPWBRBAASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3NO2.C19H26N2O2S/c1-4-5-6-7-8-9-10-11-15-26(18-22(23,24)25)16-14-19-12-13-20(27-2)21(17-19)28-3;1-2-3-4-5-6-7-8-10-14-11-9-12-15(13-14)17-16(18(22)23)21-19(20)24-17/h12-13,17H,4-11,14-16,18H2,1-3H3;9,11-13H,2-8,10H2,1H3,(H2,20,21)(H,22,23).
What are the key properties of 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine?
2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine has a molecular weight of 750.03 g/mol, XLogP of 11.63, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-nonylphenyl)-1,3-thiazole-4-carboxylic acid;N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,2,2-trifluoroethyl)decan-1-amine is sourced from PubChem (CID 162107031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).