3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

C11H15F3N2O2S2 — CID 103755796

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCc1nc(CSCCC(=O)NCC(O)C(F)(F)F)cs1
InChIInChI=1S/C11H15F3N2O2S2/c1-7-16-8(6-20-7)5-19-3-2-10(18)15-4-9(17)11(12,13)14/h6,9,17H,2-5H2,1H3,(H,15,18)
InChIKeyVBATUELVEYOUIK-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.11
Rot. Bonds7

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (PubChem CID 103755796) has the molecular formula C11H15F3N2O2S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
PubChem CID103755796
Molecular FormulaC11H15F3N2O2S2
Molecular Weight328.38 g/mol
Exact Mass328.05
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCc1nc(CSCCC(=O)NCC(O)C(F)(F)F)cs1
InChIInChI=1S/C11H15F3N2O2S2/c1-7-16-8(6-20-7)5-19-3-2-10(18)15-4-9(17)11(12,13)14/h6,9,17H,2-5H2,1H3,(H,15,18)
InChIKeyVBATUELVEYOUIK-UHFFFAOYSA-N
XLogP2.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.11
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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Related Compounds

N-(3-ethoxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 56811625
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 45887787
2-[2-hydroxyethyl(methyl)amino]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 99940736
2,2,2-trifluoro-N-[2-(4-methyl-thiazol-2-yl)-ethyl]-acetamide
CID 39072071
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 45823587
3,3,3-trifluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 51079870
(2R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943799
(2S)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943800
1,1,1-Trifluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 61529784
1,1,1-Trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63902096
1,1,1-Trifluoro-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]propan-2-ol
CID 64481063
2-methoxy-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
CID 71985962

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (CID 103755796) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is Cc1nc(CSCCC(=O)NCC(O)C(F)(F)F)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The InChIKey is VBATUELVEYOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S2/c1-7-16-8(6-20-7)5-19-3-2-10(18)15-4-9(17)11(12,13)14/h6,9,17H,2-5H2,1H3,(H,15,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide has a molecular weight of 328.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 103755796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).