[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone

C19H18FN5O3S — CID 121192226

IUPAC[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H18FN5O3S/c20-17-7-2-1-6-16(17)18-8-9-24(10-11-29(18,27)28)19(26)14-4-3-5-15(12-14)25-13-21-22-23-25/h1-7,12-13,18H,8-11H2
InChIKeyDFHGPETXFXUBDP-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.80
Rot. Bonds3

About [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone

[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 121192226) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID121192226
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C19H18FN5O3S/c20-17-7-2-1-6-16(17)18-8-9-24(10-11-29(18,27)28)19(26)14-4-3-5-15(12-14)25-13-21-22-23-25/h1-7,12-13,18H,8-11H2
InChIKeyDFHGPETXFXUBDP-UHFFFAOYSA-N
XLogP1.80
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 90629300
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 129356377
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 42535906
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 121192226) is [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is DFHGPETXFXUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c20-17-7-2-1-6-16(17)18-8-9-24(10-11-29(18,27)28)19(26)14-4-3-5-15(12-14)25-13-21-22-23-25/h1-7,12-13,18H,8-11H2.
What are the key properties of [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 415.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 121192226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).