N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

C17H14F3N3OS — CID 122182960

IUPACN-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESNc1ccc(CCNC(=O)c2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)11-3-6-14-13(9-11)23-16(25-14)15(24)22-8-7-10-1-4-12(21)5-2-10/h1-6,9H,7-8,21H2,(H,22,24)
InChIKeyOJNSCJQEQZWHMV-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.87
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 122182960) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID122182960
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESNc1ccc(CCNC(=O)c2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)11-3-6-14-13(9-11)23-16(25-14)15(24)22-8-7-10-1-4-12(21)5-2-10/h1-6,9H,7-8,21H2,(H,22,24)
InChIKeyOJNSCJQEQZWHMV-UHFFFAOYSA-N
XLogP3.87
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 91159836
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 11544868
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
CID 86075020
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
2-methyl-5-sulfamoyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 24672657
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247351
2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
CID 86897594
N-[2-(4-aminophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119549712
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (CID 122182960) is N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is Nc1ccc(CCNC(=O)c2nc3cc(C(F)(F)F)ccc3s2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is OJNSCJQEQZWHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)11-3-6-14-13(9-11)23-16(25-14)15(24)22-8-7-10-1-4-12(21)5-2-10/h1-6,9H,7-8,21H2,(H,22,24).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122182960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).