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

C22H25N3O4S — CID 90632249

IUPAC[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccco4)CC3)n(C)n2)c1
InChIInChI=1S/C22H25N3O4S/c1-24-18(14-17(23-24)16-13-15(27-2)6-7-19(16)28-3)22(26)25-9-8-21(30-12-10-25)20-5-4-11-29-20/h4-7,11,13-14,21H,8-10,12H2,1-3H3
InChIKeyCYCZDRICNKALLG-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.02
Rot. Bonds5

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

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90632249) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID90632249
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccco4)CC3)n(C)n2)c1
InChIInChI=1S/C22H25N3O4S/c1-24-18(14-17(23-24)16-13-15(27-2)6-7-19(16)28-3)22(26)25-9-8-21(30-12-10-25)20-5-4-11-29-20/h4-7,11,13-14,21H,8-10,12H2,1-3H3
InChIKeyCYCZDRICNKALLG-UHFFFAOYSA-N
XLogP4.02
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90630757
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90631764
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629471
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006
[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-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560405
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
CID 90632425
[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 [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 90632249) is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccco4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is CYCZDRICNKALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24-18(14-17(23-24)16-13-15(27-2)6-7-19(16)28-3)22(26)25-9-8-21(30-12-10-25)20-5-4-11-29-20/h4-7,11,13-14,21H,8-10,12H2,1-3H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90632249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).