N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide

C16H19F4N3O2S — CID 138638818

IUPACN-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOCCNCc1sc(NC(C)=O)nc1C1C=C(C(F)(F)F)C=C(F)C1
InChIInChI=1S/C16H19F4N3O2S/c1-9(24)22-15-23-14(13(26-15)8-21-3-4-25-2)10-5-11(16(18,19)20)7-12(17)6-10/h5,7,10,21H,3-4,6,8H2,1-2H3,(H,22,23,24)
InChIKeyOGVRGTLYMOVDBF-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 138638818) has the molecular formula C16H19F4N3O2S and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID138638818
Molecular FormulaC16H19F4N3O2S
Molecular Weight393.41 g/mol
Exact Mass393.11
IUPAC NameN-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOCCNCc1sc(NC(C)=O)nc1C1C=C(C(F)(F)F)C=C(F)C1
InChIInChI=1S/C16H19F4N3O2S/c1-9(24)22-15-23-14(13(26-15)8-21-3-4-25-2)10-5-11(16(18,19)20)7-12(17)6-10/h5,7,10,21H,3-4,6,8H2,1-2H3,(H,22,23,24)
InChIKeyOGVRGTLYMOVDBF-UHFFFAOYSA-N
XLogP3.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide (CID 138638818) is N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide is COCCNCc1sc(NC(C)=O)nc1C1C=C(C(F)(F)F)C=C(F)C1.
What is the InChIKey of N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is OGVRGTLYMOVDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3O2S/c1-9(24)22-15-23-14(13(26-15)8-21-3-4-25-2)10-5-11(16(18,19)20)7-12(17)6-10/h5,7,10,21H,3-4,6,8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 393.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 138638818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).