1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one

C15H18F3N3O3S — CID 86806354

IUPAC1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)c2cccnc2SC(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3S/c1-24-9-8-20-6-3-7-21(10-12(20)22)14(23)11-4-2-5-19-13(11)25-15(16,17)18/h2,4-5H,3,6-10H2,1H3
InChIKeyXSTRIMQCXUJUFS-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one

1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 86806354) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
PubChem CID86806354
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)c2cccnc2SC(F)(F)F)CC1=O
InChIInChI=1S/C15H18F3N3O3S/c1-24-9-8-20-6-3-7-21(10-12(20)22)14(23)11-4-2-5-19-13(11)25-15(16,17)18/h2,4-5H,3,6-10H2,1H3
InChIKeyXSTRIMQCXUJUFS-UHFFFAOYSA-N
XLogP2.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
CID 119541317
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97369106
1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
CID 156609316
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246
(6R)-8-(2-ethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97131052
N-[2-(2-methylphenoxy)ethyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47859052
N-[[3-(methoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47856181
7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 95801017
2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 6457695
4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one
CID 75396893
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
CID 166219065

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one (CID 86806354) is 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one is COCCN1CCCN(C(=O)c2cccnc2SC(F)(F)F)CC1=O.
What is the InChIKey of 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is XSTRIMQCXUJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-24-9-8-20-6-3-7-21(10-12(20)22)14(23)11-4-2-5-19-13(11)25-15(16,17)18/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 377.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 86806354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).