3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide

C16H18F3N3OS — CID 120501859

IUPAC3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H18F3N3OS/c1-9(10(2)20)14(23)21-7-13-8-24-15(22-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,8-10H,7,20H2,1-2H3,(H,21,23)
InChIKeyZGZWDKVQROCNFL-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.43
Rot. Bonds5

About 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide

3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide (PubChem CID 120501859) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
PubChem CID120501859
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H18F3N3OS/c1-9(10(2)20)14(23)21-7-13-8-24-15(22-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,8-10H,7,20H2,1-2H3,(H,21,23)
InChIKeyZGZWDKVQROCNFL-UHFFFAOYSA-N
XLogP3.43
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide (CID 120501859) is 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide is CC(N)C(C)C(=O)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide?
The InChIKey is ZGZWDKVQROCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS/c1-9(10(2)20)14(23)21-7-13-8-24-15(22-13)11-3-5-12(6-4-11)16(17,18)19/h3-6,8-10H,7,20H2,1-2H3,(H,21,23).
What are the key properties of 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide?
3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide has a molecular weight of 357.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide is sourced from PubChem (CID 120501859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).