1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one

C20H18FN5O2S — CID 2909103

IUPAC1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C20H18FN5O2S/c21-15-11-9-14(10-12-15)18(27)25-13-5-4-8-17(19(25)28)29-20-22-23-24-26(20)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2
InChIKeyLSJNHFJFTPWJIY-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one

1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (PubChem CID 2909103) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
PubChem CID2909103
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C20H18FN5O2S/c21-15-11-9-14(10-12-15)18(27)25-13-5-4-8-17(19(25)28)29-20-22-23-24-26(20)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2
InChIKeyLSJNHFJFTPWJIY-UHFFFAOYSA-N
XLogP3.12
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1H-Isoindole-1,3(2H)-dione, 2-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]-
CID 797479
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 646014
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
N-(2-fluorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}benzamide
CID 977269
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071313
2-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 2424415

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The IUPAC name of 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (CID 2909103) is 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.
What is the SMILES notation for 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The canonical SMILES for 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is O=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O.
What is the InChIKey of 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The InChIKey is LSJNHFJFTPWJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-15-11-9-14(10-12-15)18(27)25-13-5-4-8-17(19(25)28)29-20-22-23-24-26(20)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2.
What are the key properties of 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one has a molecular weight of 411.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is sourced from PubChem (CID 2909103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).