[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C18H22FN3OS — CID 90630307

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3OS/c1-12-17(13(2)21(3)20-12)18(23)22-9-8-16(24-11-10-22)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3
InChIKeyFVXIIECRCZJQMB-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.50
Rot. Bonds2

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 90630307) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID90630307
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3OS/c1-12-17(13(2)21(3)20-12)18(23)22-9-8-16(24-11-10-22)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3
InChIKeyFVXIIECRCZJQMB-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 121163657

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 90630307) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is FVXIIECRCZJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-12-17(13(2)21(3)20-12)18(23)22-9-8-16(24-11-10-22)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 90630307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).