3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide

C21H26FN3O3S — CID 86939136

IUPAC3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2ccc(F)c(NC(=O)c3ccoc3C)c2)C1
InChIInChI=1S/C21H26FN3O3S/c1-3-29-16-6-4-5-10-25(13-16)21(27)23-15-7-8-18(22)19(12-15)24-20(26)17-9-11-28-14(17)2/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCGJZWNMBXKTFSN-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.12
Rot. Bonds5

About 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide

3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide (PubChem CID 86939136) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide
PubChem CID86939136
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2ccc(F)c(NC(=O)c3ccoc3C)c2)C1
InChIInChI=1S/C21H26FN3O3S/c1-3-29-16-6-4-5-10-25(13-16)21(27)23-15-7-8-18(22)19(12-15)24-20(26)17-9-11-28-14(17)2/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCGJZWNMBXKTFSN-UHFFFAOYSA-N
XLogP5.12
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide with MolForge

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Related Compounds

N-[5-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 55707274
4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 86938918
N-[5-[(4-cyanobenzoyl)amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 46466434
N-[2-fluoro-5-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenyl]-2-methylfuran-3-carboxamide
CID 96531126
N-[5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 55701949
(3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-methylsulfanylazepane-1-carboxamide
CID 124591823
(2S,6S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 52501690
N-[5-[2-(3-chlorophenoxy)propanoylamino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 55707775
N-[2-fluoro-5-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]phenyl]-2-methylfuran-3-carboxamide
CID 86890295
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]-2-methylfuran-3-carboxamide
CID 56785200
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 55716212
N-[5-chloro-2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-2-methylfuran-3-carboxamide
CID 119546274

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide (CID 86939136) is 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide is CCSC1CCCCN(C(=O)Nc2ccc(F)c(NC(=O)c3ccoc3C)c2)C1.
What is the InChIKey of 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide?
The InChIKey is CGJZWNMBXKTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-29-16-6-4-5-10-25(13-16)21(27)23-15-7-8-18(22)19(12-15)24-20(26)17-9-11-28-14(17)2/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide?
3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 86939136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).