[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone

C24H25F2N3O3S — CID 90631764

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)n(C)n2)c1
InChIInChI=1S/C24H25F2N3O3S/c1-28-21(14-20(27-28)18-13-16(31-2)5-7-22(18)32-3)24(30)29-9-8-23(33-11-10-29)17-12-15(25)4-6-19(17)26/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyNVIKTZZUHLNSKI-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.70
Rot. Bonds5

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90631764) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90631764
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)n(C)n2)c1
InChIInChI=1S/C24H25F2N3O3S/c1-28-21(14-20(27-28)18-13-16(31-2)5-7-22(18)32-3)24(30)29-9-8-23(33-11-10-29)17-12-15(25)4-6-19(17)26/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyNVIKTZZUHLNSKI-UHFFFAOYSA-N
XLogP4.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90629806
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632249
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90630757
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 71784940
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90592963
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 90631764) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4cc(F)ccc4F)CC3)n(C)n2)c1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is NVIKTZZUHLNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-28-21(14-20(27-28)18-13-16(31-2)5-7-22(18)32-3)24(30)29-9-8-23(33-11-10-29)17-12-15(25)4-6-19(17)26/h4-7,12-14,23H,8-11H2,1-3H3.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 473.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90631764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).