4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one

C15H16FN3O2S — CID 90630245

IUPAC4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
SMILESO=C(c1c[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O2S/c16-11-4-2-1-3-10(11)13-5-6-19(7-8-22-13)14(20)12-9-17-15(21)18-12/h1-4,9,13H,5-8H2,(H2,17,18,21)
InChIKeyOVRCUPMMRAUOGE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.16
Rot. Bonds2

About 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one

4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one (PubChem CID 90630245) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
PubChem CID90630245
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
SMILESO=C(c1c[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O2S/c16-11-4-2-1-3-10(11)13-5-6-19(7-8-22-13)14(20)12-9-17-15(21)18-12/h1-4,9,13H,5-8H2,(H2,17,18,21)
InChIKeyOVRCUPMMRAUOGE-UHFFFAOYSA-N
XLogP2.16
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 90630039
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630266
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one (CID 90630245) is 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one is O=C(c1c[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one?
The InChIKey is OVRCUPMMRAUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-11-4-2-1-3-10(11)13-5-6-19(7-8-22-13)14(20)12-9-17-15(21)18-12/h1-4,9,13H,5-8H2,(H2,17,18,21).
What are the key properties of 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one?
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one has a molecular weight of 321.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 90630245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).