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

C25H27N3O5S — CID 90630757

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)n(C)n2)c1
InChIInChI=1S/C25H27N3O5S/c1-27-20(14-19(26-27)18-13-17(30-2)5-7-21(18)31-3)25(29)28-9-8-24(34-11-10-28)16-4-6-22-23(12-16)33-15-32-22/h4-7,12-14,24H,8-11,15H2,1-3H3
InChIKeyRUVCFYPLQOSRBP-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.15
Rot. Bonds5

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

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90630757) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90630757
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)n(C)n2)c1
InChIInChI=1S/C25H27N3O5S/c1-27-20(14-19(26-27)18-13-17(30-2)5-7-21(18)31-3)25(29)28-9-8-24(34-11-10-28)16-4-6-22-23(12-16)33-15-32-22/h4-7,12-14,24H,8-11,15H2,1-3H3
InChIKeyRUVCFYPLQOSRBP-UHFFFAOYSA-N
XLogP4.15
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632249
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90629806
[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
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 90630769
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 71784940

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 90630757) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCSC(c4ccc5c(c4)OCO5)CC3)n(C)n2)c1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is RUVCFYPLQOSRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-27-20(14-19(26-27)18-13-17(30-2)5-7-21(18)31-3)25(29)28-9-8-24(34-11-10-28)16-4-6-22-23(12-16)33-15-32-22/h4-7,12-14,24H,8-11,15H2,1-3H3.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 481.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90630757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).