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

C14H22F2N4O3S — CID 60500057

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1nccn1C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22F2N4O3S/c1-3-19(11-4-7-24(22,23)10-11)13(21)9-18(2)8-12-17-5-6-20(12)14(15)16/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeyNGSHVWQOJNKAQI-UHFFFAOYSA-N
MW364.42 g/mol
LogP0.75
Rot. Bonds7

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 60500057) has the molecular formula C14H22F2N4O3S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID60500057
Molecular FormulaC14H22F2N4O3S
Molecular Weight364.42 g/mol
Exact Mass364.14
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1nccn1C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22F2N4O3S/c1-3-19(11-4-7-24(22,23)10-11)13(21)9-18(2)8-12-17-5-6-20(12)14(15)16/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeyNGSHVWQOJNKAQI-UHFFFAOYSA-N
XLogP0.75
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.75
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-ethylacetamide?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 60500057) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(C)Cc1nccn1C(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is NGSHVWQOJNKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O3S/c1-3-19(11-4-7-24(22,23)10-11)13(21)9-18(2)8-12-17-5-6-20(12)14(15)16/h5-6,11,14H,3-4,7-10H2,1-2H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 364.42 g/mol, XLogP of 0.75, 7 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-ethylacetamide is sourced from PubChem (CID 60500057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).