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

C12H18F2N2O2S2 — CID 107482379

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N(CCO)CC(F)F)cs1
InChIInChI=1S/C12H18F2N2O2S2/c1-9-15-10(8-20-9)7-19-5-2-12(18)16(3-4-17)6-11(13)14/h8,11,17H,2-7H2,1H3
InChIKeyXUJYPOFEQLXGAV-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.16
Rot. Bonds9

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

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 107482379) has the molecular formula C12H18F2N2O2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID107482379
Molecular FormulaC12H18F2N2O2S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N(CCO)CC(F)F)cs1
InChIInChI=1S/C12H18F2N2O2S2/c1-9-15-10(8-20-9)7-19-5-2-12(18)16(3-4-17)6-11(13)14/h8,11,17H,2-7H2,1H3
InChIKeyXUJYPOFEQLXGAV-UHFFFAOYSA-N
XLogP2.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.16
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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 107482379) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)N(CCO)CC(F)F)cs1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is XUJYPOFEQLXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S2/c1-9-15-10(8-20-9)7-19-5-2-12(18)16(3-4-17)6-11(13)14/h8,11,17H,2-7H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 324.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 107482379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).