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

C23H25N3O2S — CID 90629471

IUPAC[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCSC(c3ccccc3)CC2)n(C)n1
InChIInChI=1S/C23H25N3O2S/c1-25-20(16-19(24-25)18-10-6-7-11-21(18)28-2)23(27)26-13-12-22(29-15-14-26)17-8-4-3-5-9-17/h3-11,16,22H,12-15H2,1-2H3
InChIKeyDAUJESABBLFGTC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.42
Rot. Bonds4

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

[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 90629471) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID90629471
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCSC(c3ccccc3)CC2)n(C)n1
InChIInChI=1S/C23H25N3O2S/c1-25-20(16-19(24-25)18-10-6-7-11-21(18)28-2)23(27)26-13-12-22(29-15-14-26)17-8-4-3-5-9-17/h3-11,16,22H,12-15H2,1-2H3
InChIKeyDAUJESABBLFGTC-UHFFFAOYSA-N
XLogP4.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[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]-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162591
[3-(4-methoxyphenyl)azepan-1-yl]-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121147108
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632819
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161440
[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 121069842
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560415
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 90629471) is [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone is COc1ccccc1-c1cc(C(=O)N2CCSC(c3ccccc3)CC2)n(C)n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is DAUJESABBLFGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-25-20(16-19(24-25)18-10-6-7-11-21(18)28-2)23(27)26-13-12-22(29-15-14-26)17-8-4-3-5-9-17/h3-11,16,22H,12-15H2,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone?
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 407.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90629471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).