3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

C21H21FN4O2S2 — CID 4786202

IUPAC3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1cccs1
InChIInChI=1S/C21H21FN4O2S2/c1-2-25-18(16-7-5-13-29-16)23-24-21(25)30-17-6-3-4-12-26(20(17)28)19(27)14-8-10-15(22)11-9-14/h5,7-11,13,17H,2-4,6,12H2,1H3
InChIKeyNADSGOCRKXIUNZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.48
Rot. Bonds5

About 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 4786202) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID4786202
Molecular FormulaC21H21FN4O2S2
Molecular Weight444.56 g/mol
Exact Mass444.11
IUPAC Name3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1cccs1
InChIInChI=1S/C21H21FN4O2S2/c1-2-25-18(16-7-5-13-29-16)23-24-21(25)30-17-6-3-4-12-26(20(17)28)19(27)14-8-10-15(22)11-9-14/h5,7-11,13,17H,2-4,6,12H2,1H3
InChIKeyNADSGOCRKXIUNZ-UHFFFAOYSA-N
XLogP4.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one with MolForge

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Related Compounds

(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 92509533
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9119991
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41189660
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 32972869
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8575407
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1155251
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
CID 2312369

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (CID 4786202) is 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is CCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is NADSGOCRKXIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/c1-2-25-18(16-7-5-13-29-16)23-24-21(25)30-17-6-3-4-12-26(20(17)28)19(27)14-8-10-15(22)11-9-14/h5,7-11,13,17H,2-4,6,12H2,1H3.
What are the key properties of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 444.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 4786202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).