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

C17H23N5O2S — CID 96558425

IUPAC(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCc1nn(C)cc1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C17H23N5O2S/c1-10-12(8-21(2)19-10)15-14-16(18-13(23)9-25-15)22(20-17(14)24)11-6-4-3-5-7-11/h8,11,15H,3-7,9H2,1-2H3,(H,18,23)(H,20,24)/t15-/m1/s1
InChIKeyFSNCDTNHUKSYPK-OAHLLOKOSA-N
MW361.47 g/mol
LogP2.50
Rot. Bonds2

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

(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96558425) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96558425
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCc1nn(C)cc1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1
InChIInChI=1S/C17H23N5O2S/c1-10-12(8-21(2)19-10)15-14-16(18-13(23)9-25-15)22(20-17(14)24)11-6-4-3-5-7-11/h8,11,15H,3-7,9H2,1-2H3,(H,18,23)(H,20,24)/t15-/m1/s1
InChIKeyFSNCDTNHUKSYPK-OAHLLOKOSA-N
XLogP2.50
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96558425) is (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is Cc1nn(C)cc1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1.
What is the InChIKey of (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is FSNCDTNHUKSYPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-10-12(8-21(2)19-10)15-14-16(18-13(23)9-25-15)22(20-17(14)24)11-6-4-3-5-7-11/h8,11,15H,3-7,9H2,1-2H3,(H,18,23)(H,20,24)/t15-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 361.47 g/mol, XLogP of 2.50, 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-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96558425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).