2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C20H28FN5O3S2 — CID 3877999

IUPAC2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28FN5O3S2/c1-5-25(17-10-11-31(28,29)13-17)18(27)12-30-20-23-22-19(14(2)24(3)4)26(20)16-8-6-15(21)7-9-16/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyBDVHGBNJSVTJMV-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.16
Rot. Bonds8

About 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 3877999) has the molecular formula C20H28FN5O3S2 and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID3877999
Molecular FormulaC20H28FN5O3S2
Molecular Weight469.61 g/mol
Exact Mass469.16
IUPAC Name2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28FN5O3S2/c1-5-25(17-10-11-31(28,29)13-17)18(27)12-30-20-23-22-19(14(2)24(3)4)26(20)16-8-6-15(21)7-9-16/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyBDVHGBNJSVTJMV-UHFFFAOYSA-N
XLogP2.16
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 40821802
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 3877999) is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is BDVHGBNJSVTJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O3S2/c1-5-25(17-10-11-31(28,29)13-17)18(27)12-30-20-23-22-19(14(2)24(3)4)26(20)16-8-6-15(21)7-9-16/h6-9,14,17H,5,10-13H2,1-4H3.
What are the key properties of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 469.61 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 3877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).