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

C12H17F3N2O2S2 — CID 103915332

IUPACN-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1nc(CSCCC(=O)N(CCO)CC(F)(F)F)cs1
InChIInChI=1S/C12H17F3N2O2S2/c1-9-16-10(7-21-9)6-20-5-2-11(19)17(3-4-18)8-12(13,14)15/h7,18H,2-6,8H2,1H3
InChIKeyNGTMBURWNQELRE-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.46
Rot. Bonds8

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

N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 103915332) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID103915332
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC NameN-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1nc(CSCCC(=O)N(CCO)CC(F)(F)F)cs1
InChIInChI=1S/C12H17F3N2O2S2/c1-9-16-10(7-21-9)6-20-5-2-11(19)17(3-4-18)8-12(13,14)15/h7,18H,2-6,8H2,1H3
InChIKeyNGTMBURWNQELRE-UHFFFAOYSA-N
XLogP2.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 103915332) is N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is Cc1nc(CSCCC(=O)N(CCO)CC(F)(F)F)cs1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NGTMBURWNQELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-9-16-10(7-21-9)6-20-5-2-11(19)17(3-4-18)8-12(13,14)15/h7,18H,2-6,8H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 342.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 103915332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).