N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide

C21H20F3N3O3S — CID 20815535

IUPACN-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCN)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-29-16-7-5-15(6-8-16)19(28)26-20-27(12-2-11-25)18(13-31-20)14-3-9-17(10-4-14)30-21(22,23)24/h3-10,13H,2,11-12,25H2,1H3/b26-20-
InChIKeyBOSOOFNMBRFQTA-QOMWVZHYSA-N
MW451.47 g/mol
LogP4.21
Rot. Bonds7

About N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide

N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide (PubChem CID 20815535) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
PubChem CID20815535
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCN)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-29-16-7-5-15(6-8-16)19(28)26-20-27(12-2-11-25)18(13-31-20)14-3-9-17(10-4-14)30-21(22,23)24/h3-10,13H,2,11-12,25H2,1H3/b26-20-
InChIKeyBOSOOFNMBRFQTA-QOMWVZHYSA-N
XLogP4.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815525
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 20815522
N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815507
N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815542
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
CID 142261249
N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide
CID 59749200
tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
CID 142261279
N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
CID 142261171
[2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate
CID 20815321
N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide
CID 22350941
3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid
CID 20815347
N-(4-fluorophenyl)-3-hexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 44761956

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The IUPAC name of N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide (CID 20815535) is N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide.
What is the SMILES notation for N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The canonical SMILES for N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide is COc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCN)cc1.
What is the InChIKey of N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The InChIKey is BOSOOFNMBRFQTA-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-29-16-7-5-15(6-8-16)19(28)26-20-27(12-2-11-25)18(13-31-20)14-3-9-17(10-4-14)30-21(22,23)24/h3-10,13H,2,11-12,25H2,1H3/b26-20-.
What are the key properties of N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide has a molecular weight of 451.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide is sourced from PubChem (CID 20815535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).