(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C16H21N5O2S — CID 96557095

IUPAC(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cn1
InChIInChI=1S/C16H21N5O2S/c1-20-8-10(7-17-20)14-13-15(18-12(22)9-24-14)21(19-16(13)23)11-5-3-2-4-6-11/h7-8,11,14H,2-6,9H2,1H3,(H,18,22)(H,19,23)/t14-/m1/s1
InChIKeyYYKIMEXCAJSTNC-CQSZACIVSA-N
MW347.44 g/mol
LogP2.19
Rot. Bonds2

About (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96557095) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96557095
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCn1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cn1
InChIInChI=1S/C16H21N5O2S/c1-20-8-10(7-17-20)14-13-15(18-12(22)9-24-14)21(19-16(13)23)11-5-3-2-4-6-11/h7-8,11,14H,2-6,9H2,1H3,(H,18,22)(H,19,23)/t14-/m1/s1
InChIKeyYYKIMEXCAJSTNC-CQSZACIVSA-N
XLogP2.19
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-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

1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
(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
1-cycloheptyl-4-(1-methylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 53369967
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96556683
(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558460
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4027101
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608
(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-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96557095) is (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is Cn1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cn1.
What is the InChIKey of (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is YYKIMEXCAJSTNC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20-8-10(7-17-20)14-13-15(18-12(22)9-24-14)21(19-16(13)23)11-5-3-2-4-6-11/h7-8,11,14H,2-6,9H2,1H3,(H,18,22)(H,19,23)/t14-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 347.44 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96557095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).