3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

C22H22FN3O2S — CID 4787945

IUPAC3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c1-2-25-18-8-4-3-7-17(18)24-22(25)29-19-9-5-6-14-26(21(19)28)20(27)15-10-12-16(23)13-11-15/h3-4,7-8,10-13,19H,2,5-6,9,14H2,1H3
InChIKeyYGZPZKBJFMKJAZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.51
Rot. Bonds4

About 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 4787945) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID4787945
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c1-2-25-18-8-4-3-7-17(18)24-22(25)29-19-9-5-6-14-26(21(19)28)20(27)15-10-12-16(23)13-11-15/h3-4,7-8,10-13,19H,2,5-6,9,14H2,1H3
InChIKeyYGZPZKBJFMKJAZ-UHFFFAOYSA-N
XLogP4.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31277464
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578071
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
CID 2312369
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 124831327
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (CID 4787945) is 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is CCn1c(SC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2ccccc21.
What is the InChIKey of 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is YGZPZKBJFMKJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-2-25-18-8-4-3-7-17(18)24-22(25)29-19-9-5-6-14-26(21(19)28)20(27)15-10-12-16(23)13-11-15/h3-4,7-8,10-13,19H,2,5-6,9,14H2,1H3.
What are the key properties of 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 4787945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).