2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H20F2N4O3S — CID 60500563

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1nccn1C(F)F
InChIInChI=1S/C13H20F2N4O3S/c1-17(7-11-16-4-5-19(11)13(14)15)8-12(20)18(2)10-3-6-23(21,22)9-10/h4-5,10,13H,3,6-9H2,1-2H3
InChIKeyQGTGKSVUGBRDQJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP0.36
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 60500563) has the molecular formula C13H20F2N4O3S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID60500563
Molecular FormulaC13H20F2N4O3S
Molecular Weight350.39 g/mol
Exact Mass350.12
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1nccn1C(F)F
InChIInChI=1S/C13H20F2N4O3S/c1-17(7-11-16-4-5-19(11)13(14)15)8-12(20)18(2)10-3-6-23(21,22)9-10/h4-5,10,13H,3,6-9H2,1-2H3
InChIKeyQGTGKSVUGBRDQJ-UHFFFAOYSA-N
XLogP0.36
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 60500563) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(CC(=O)N(C)C1CCS(=O)(=O)C1)Cc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is QGTGKSVUGBRDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O3S/c1-17(7-11-16-4-5-19(11)13(14)15)8-12(20)18(2)10-3-6-23(21,22)9-10/h4-5,10,13H,3,6-9H2,1-2H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 350.39 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 60500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).