1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C21H27N3O3S — CID 71705541

IUPAC1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C21H27N3O3S/c1-27-16-12-8-7-11-15(16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,19H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyPHNNAKXQUKHEMU-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.25
Rot. Bonds3

About 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71705541) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71705541
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1
InChIInChI=1S/C21H27N3O3S/c1-27-16-12-8-7-11-15(16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,19H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyPHNNAKXQUKHEMU-UHFFFAOYSA-N
XLogP4.25
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2023972
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264632
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409781
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409779
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266955
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264293
(4S)-4-(2,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425819
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71705541) is 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is PHNNAKXQUKHEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-16-12-8-7-11-15(16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)14-9-5-3-2-4-6-10-14/h7-8,11-12,14,19H,2-6,9-10,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 401.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71705541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).