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

C24H26ClN3O3S — CID 90629806

IUPAC[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccccc4Cl)CC3)n(C)n2)c1
InChIInChI=1S/C24H26ClN3O3S/c1-27-21(15-20(26-27)18-14-16(30-2)8-9-22(18)31-3)24(29)28-11-10-23(32-13-12-28)17-6-4-5-7-19(17)25/h4-9,14-15,23H,10-13H2,1-3H3
InChIKeyJAGZVPDHJMWIGG-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.08
Rot. Bonds5

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

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90629806) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90629806
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccccc4Cl)CC3)n(C)n2)c1
InChIInChI=1S/C24H26ClN3O3S/c1-27-21(15-20(26-27)18-14-16(30-2)8-9-22(18)31-3)24(29)28-11-10-23(32-13-12-28)17-6-4-5-7-19(17)25/h4-9,14-15,23H,10-13H2,1-3H3
InChIKeyJAGZVPDHJMWIGG-UHFFFAOYSA-N
XLogP5.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90631764
[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
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
(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-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560405
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 90629806) is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccccc4Cl)CC3)n(C)n2)c1.
What is the InChIKey of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is JAGZVPDHJMWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-27-21(15-20(26-27)18-14-16(30-2)8-9-22(18)31-3)24(29)28-11-10-23(32-13-12-28)17-6-4-5-7-19(17)25/h4-9,14-15,23H,10-13H2,1-3H3.
What are the key properties of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 472.01 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90629806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).